BindingDB Reactant_set_id Ligand SMILES Ligand InChI Ligand InChI Key BindingDB MonomerID BindingDB Ligand Name Target Name Target Source Organism According to Curator or DataSource Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) pH Temp (C) Curation/DataSource Article DOI BindingDB Entry DOI PMID PubChem AID Patent Number Authors Institution Link to Ligand in BindingDB Link to Target in BindingDB Link to Ligand-Target Pair in BindingDB Ligand HET ID in PDB PDB ID(s) for Ligand-Target Complex PubChem CID of Ligand PubChem SID of Ligand ChEBI ID of Ligand ChEMBL ID of Ligand DrugBank ID of Ligand IUPHAR_GRAC ID of Ligand KEGG ID of Ligand ZINC ID of Ligand Number of Protein Chains in Target (>1 implies a multichain complex) BindingDB Target Chain Sequence PDB ID(s) of Target Chain UniProt (SwissProt) Recommended Name of Target Chain UniProt (SwissProt) Entry Name of Target Chain UniProt (SwissProt) Primary ID of Target Chain UniProt (SwissProt) Secondary ID(s) of Target Chain UniProt (SwissProt) Alternative ID(s) of Target Chain UniProt (TrEMBL) Submitted Name of Target Chain UniProt (TrEMBL) Entry Name of Target Chain UniProt (TrEMBL) Primary ID of Target Chain UniProt (TrEMBL) Secondary ID(s) of Target Chain UniProt (TrEMBL) Alternative ID(s) of Target Chain 51123327 Clc1cccc2nc(OCc3ccccc3)oc(=O)c12 InChI=1S/C15H10ClNO3/c16-11-7-4-8-12-13(11)14(18)20-15(17-12)19-9-10-5-2-1-3-6-10/h1-8H,9H2 QHUWBUJMTMSQDL-UHFFFAOYSA-N 50460510 CHEMBL4225584 Rhomboid protease GluP 1600 ChEMBL 10.1016/j.bmcl.2017.12.056 10.7270/Q2WH2SM6 29506958 Yang, J; Barniol-Xicota, M; Nguyen, MTN; Ticha, A; Strisovsky, K; Verhelst, SHL KU Leuven http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50460510 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007817&target=Rhomboid+protease+GluP&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50460510&enzyme=Rhomboid+protease+GluP&column=ki&startPg=0&Increment=50&submit=Search 145970826 433927775 1 MFLLEYTYWKIAAHLVNSGYGVIQAGESDEIWLEAPDKSSHDLVRLYKHDLDFRQEMVRDIEEQAERVERVRHQLGRRRMKLLNVFFSTEAPVDDWEEIAKKTFEKGTVSVEPAIVRGTMLRDDLQAVFPSFRTEDCSEEHASFENAQMARERFLSLVLKQEEQRKTEAAVFQNGKPTFTYLFIALQILMFFLLEINGGSTNTETLVAFGAKENSLIAQGEWWRLLTPIVLHIGIAHLAFNTLALWSVGTAVERMYGSGRFLLIYLAAGITGSIASFVFSPYPSAGASGAIFGCLGALLYVALSNRKMFLRTIGTNIIVIIIINLGFGFAVSNIDNSGHIGGLIGGFFAAAALGLPKAGAFGKRLLSAVLLIALAVGFLYYGLHSPSHQESALIQQASELYQEGKYEEVTELLNGEAAQKDASADLLKILAVSDIQIGEYDQAVSLLERAVKKEPKDHASYYNLALLYAEKNELAQAEKAIQTAVKLKPKEQRYKELQRQIENNKES 6R0J Rhomboid protease GluP GLUP_BACSU P54493 51123328 Cc1cccc2nc(OCC#C)oc(=O)c12 InChI=1S/C12H9NO3/c1-3-7-15-12-13-9-6-4-5-8(2)10(9)11(14)16-12/h1,4-6H,7H2,2H3 SCYFYGWMUGITLN-UHFFFAOYSA-N 50460511 CHEMBL4225103 Rhomboid protease GluP 2800 ChEMBL 10.1016/j.bmcl.2017.12.056 10.7270/Q2WH2SM6 29506958 Yang, J; Barniol-Xicota, M; Nguyen, MTN; Ticha, A; Strisovsky, K; Verhelst, SHL KU Leuven http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50460511 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007817&target=Rhomboid+protease+GluP&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50460511&enzyme=Rhomboid+protease+GluP&column=ki&startPg=0&Increment=50&submit=Search 145969441 433927776 1 MFLLEYTYWKIAAHLVNSGYGVIQAGESDEIWLEAPDKSSHDLVRLYKHDLDFRQEMVRDIEEQAERVERVRHQLGRRRMKLLNVFFSTEAPVDDWEEIAKKTFEKGTVSVEPAIVRGTMLRDDLQAVFPSFRTEDCSEEHASFENAQMARERFLSLVLKQEEQRKTEAAVFQNGKPTFTYLFIALQILMFFLLEINGGSTNTETLVAFGAKENSLIAQGEWWRLLTPIVLHIGIAHLAFNTLALWSVGTAVERMYGSGRFLLIYLAAGITGSIASFVFSPYPSAGASGAIFGCLGALLYVALSNRKMFLRTIGTNIIVIIIINLGFGFAVSNIDNSGHIGGLIGGFFAAAALGLPKAGAFGKRLLSAVLLIALAVGFLYYGLHSPSHQESALIQQASELYQEGKYEEVTELLNGEAAQKDASADLLKILAVSDIQIGEYDQAVSLLERAVKKEPKDHASYYNLALLYAEKNELAQAEKAIQTAVKLKPKEQRYKELQRQIENNKES 6R0J Rhomboid protease GluP GLUP_BACSU P54493 51123329 CCOc1nc2cccc(Cl)c2c(=O)o1 InChI=1S/C10H8ClNO3/c1-2-14-10-12-7-5-3-4-6(11)8(7)9(13)15-10/h3-5H,2H2,1H3 IKBJPGAZNDONQO-UHFFFAOYSA-N 50288096 5-Chloro-2-ethoxy-benzo[d][1,3]oxazin-4-one::CHEMBL79597 Rhomboid protease GluP 7100 ChEMBL 10.1016/j.bmcl.2017.12.056 10.7270/Q2WH2SM6 29506958 Yang, J; Barniol-Xicota, M; Nguyen, MTN; Ticha, A; Strisovsky, K; Verhelst, SHL KU Leuven http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50288096 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007817&target=Rhomboid+protease+GluP&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50288096&enzyme=Rhomboid+protease+GluP&column=ki&startPg=0&Increment=50&submit=Search 504662 104129667 CHEMBL79597 ZINC03625586 1 MFLLEYTYWKIAAHLVNSGYGVIQAGESDEIWLEAPDKSSHDLVRLYKHDLDFRQEMVRDIEEQAERVERVRHQLGRRRMKLLNVFFSTEAPVDDWEEIAKKTFEKGTVSVEPAIVRGTMLRDDLQAVFPSFRTEDCSEEHASFENAQMARERFLSLVLKQEEQRKTEAAVFQNGKPTFTYLFIALQILMFFLLEINGGSTNTETLVAFGAKENSLIAQGEWWRLLTPIVLHIGIAHLAFNTLALWSVGTAVERMYGSGRFLLIYLAAGITGSIASFVFSPYPSAGASGAIFGCLGALLYVALSNRKMFLRTIGTNIIVIIIINLGFGFAVSNIDNSGHIGGLIGGFFAAAALGLPKAGAFGKRLLSAVLLIALAVGFLYYGLHSPSHQESALIQQASELYQEGKYEEVTELLNGEAAQKDASADLLKILAVSDIQIGEYDQAVSLLERAVKKEPKDHASYYNLALLYAEKNELAQAEKAIQTAVKLKPKEQRYKELQRQIENNKES 6R0J Rhomboid protease GluP GLUP_BACSU P54493 51123330 Cc1ccc2nc(OCc3ccccc3)oc(=O)c2c1 InChI=1S/C16H13NO3/c1-11-7-8-14-13(9-11)15(18)20-16(17-14)19-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3 ZHBRZWJKBVLZJL-UHFFFAOYSA-N 50460512 CHEMBL4225312 Rhomboid protease GluP 4600 ChEMBL 10.1016/j.bmcl.2017.12.056 10.7270/Q2WH2SM6 29506958 Yang, J; Barniol-Xicota, M; Nguyen, MTN; Ticha, A; Strisovsky, K; Verhelst, SHL KU Leuven http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50460512 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007817&target=Rhomboid+protease+GluP&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50460512&enzyme=Rhomboid+protease+GluP&column=ki&startPg=0&Increment=50&submit=Search 10445679 433927777 1 MFLLEYTYWKIAAHLVNSGYGVIQAGESDEIWLEAPDKSSHDLVRLYKHDLDFRQEMVRDIEEQAERVERVRHQLGRRRMKLLNVFFSTEAPVDDWEEIAKKTFEKGTVSVEPAIVRGTMLRDDLQAVFPSFRTEDCSEEHASFENAQMARERFLSLVLKQEEQRKTEAAVFQNGKPTFTYLFIALQILMFFLLEINGGSTNTETLVAFGAKENSLIAQGEWWRLLTPIVLHIGIAHLAFNTLALWSVGTAVERMYGSGRFLLIYLAAGITGSIASFVFSPYPSAGASGAIFGCLGALLYVALSNRKMFLRTIGTNIIVIIIINLGFGFAVSNIDNSGHIGGLIGGFFAAAALGLPKAGAFGKRLLSAVLLIALAVGFLYYGLHSPSHQESALIQQASELYQEGKYEEVTELLNGEAAQKDASADLLKILAVSDIQIGEYDQAVSLLERAVKKEPKDHASYYNLALLYAEKNELAQAEKAIQTAVKLKPKEQRYKELQRQIENNKES 6R0J Rhomboid protease GluP GLUP_BACSU P54493 51123331 O=c1oc(OCc2ccccc2)nc2cc3ccccc3cc12 InChI=1S/C19H13NO3/c21-18-16-10-14-8-4-5-9-15(14)11-17(16)20-19(23-18)22-12-13-6-2-1-3-7-13/h1-11H,12H2 OEQDIJIPKSDRBO-UHFFFAOYSA-N 50460513 CHEMBL4228380 Rhomboid protease GluP 7300 ChEMBL 10.1016/j.bmcl.2017.12.056 10.7270/Q2WH2SM6 29506958 Yang, J; Barniol-Xicota, M; Nguyen, MTN; Ticha, A; Strisovsky, K; Verhelst, SHL KU Leuven http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50460513 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007817&target=Rhomboid+protease+GluP&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50460513&enzyme=Rhomboid+protease+GluP&column=ki&startPg=0&Increment=50&submit=Search 145969573 433927778 1 MFLLEYTYWKIAAHLVNSGYGVIQAGESDEIWLEAPDKSSHDLVRLYKHDLDFRQEMVRDIEEQAERVERVRHQLGRRRMKLLNVFFSTEAPVDDWEEIAKKTFEKGTVSVEPAIVRGTMLRDDLQAVFPSFRTEDCSEEHASFENAQMARERFLSLVLKQEEQRKTEAAVFQNGKPTFTYLFIALQILMFFLLEINGGSTNTETLVAFGAKENSLIAQGEWWRLLTPIVLHIGIAHLAFNTLALWSVGTAVERMYGSGRFLLIYLAAGITGSIASFVFSPYPSAGASGAIFGCLGALLYVALSNRKMFLRTIGTNIIVIIIINLGFGFAVSNIDNSGHIGGLIGGFFAAAALGLPKAGAFGKRLLSAVLLIALAVGFLYYGLHSPSHQESALIQQASELYQEGKYEEVTELLNGEAAQKDASADLLKILAVSDIQIGEYDQAVSLLERAVKKEPKDHASYYNLALLYAEKNELAQAEKAIQTAVKLKPKEQRYKELQRQIENNKES 6R0J Rhomboid protease GluP GLUP_BACSU P54493 51123332 Clc1cccc2nc(OCC#C)oc(=O)c12 InChI=1S/C11H6ClNO3/c1-2-6-15-11-13-8-5-3-4-7(12)9(8)10(14)16-11/h1,3-5H,6H2 BRJPVFBTGOGQGN-UHFFFAOYSA-N 50460514 CHEMBL4229256 Rhomboid protease GluP 6200 ChEMBL 10.1016/j.bmcl.2017.12.056 10.7270/Q2WH2SM6 29506958 Yang, J; Barniol-Xicota, M; Nguyen, MTN; Ticha, A; Strisovsky, K; Verhelst, SHL KU Leuven http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50460514 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007817&target=Rhomboid+protease+GluP&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50460514&enzyme=Rhomboid+protease+GluP&column=ki&startPg=0&Increment=50&submit=Search 145987748 433927779 1 MFLLEYTYWKIAAHLVNSGYGVIQAGESDEIWLEAPDKSSHDLVRLYKHDLDFRQEMVRDIEEQAERVERVRHQLGRRRMKLLNVFFSTEAPVDDWEEIAKKTFEKGTVSVEPAIVRGTMLRDDLQAVFPSFRTEDCSEEHASFENAQMARERFLSLVLKQEEQRKTEAAVFQNGKPTFTYLFIALQILMFFLLEINGGSTNTETLVAFGAKENSLIAQGEWWRLLTPIVLHIGIAHLAFNTLALWSVGTAVERMYGSGRFLLIYLAAGITGSIASFVFSPYPSAGASGAIFGCLGALLYVALSNRKMFLRTIGTNIIVIIIINLGFGFAVSNIDNSGHIGGLIGGFFAAAALGLPKAGAFGKRLLSAVLLIALAVGFLYYGLHSPSHQESALIQQASELYQEGKYEEVTELLNGEAAQKDASADLLKILAVSDIQIGEYDQAVSLLERAVKKEPKDHASYYNLALLYAEKNELAQAEKAIQTAVKLKPKEQRYKELQRQIENNKES 6R0J Rhomboid protease GluP GLUP_BACSU P54493 51123333 Cc1cccc2nc(OCc3ccccc3)oc(=O)c12 InChI=1S/C16H13NO3/c1-11-6-5-9-13-14(11)15(18)20-16(17-13)19-10-12-7-3-2-4-8-12/h2-9H,10H2,1H3 RZPFQWJJPGASKL-UHFFFAOYSA-N 50460515 CHEMBL4229280 Rhomboid protease GluP 15000 ChEMBL 10.1016/j.bmcl.2017.12.056 10.7270/Q2WH2SM6 29506958 Yang, J; Barniol-Xicota, M; Nguyen, MTN; Ticha, A; Strisovsky, K; Verhelst, SHL KU Leuven http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50460515 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007817&target=Rhomboid+protease+GluP&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50460515&enzyme=Rhomboid+protease+GluP&column=ki&startPg=0&Increment=50&submit=Search 10015807 433927780 1 MFLLEYTYWKIAAHLVNSGYGVIQAGESDEIWLEAPDKSSHDLVRLYKHDLDFRQEMVRDIEEQAERVERVRHQLGRRRMKLLNVFFSTEAPVDDWEEIAKKTFEKGTVSVEPAIVRGTMLRDDLQAVFPSFRTEDCSEEHASFENAQMARERFLSLVLKQEEQRKTEAAVFQNGKPTFTYLFIALQILMFFLLEINGGSTNTETLVAFGAKENSLIAQGEWWRLLTPIVLHIGIAHLAFNTLALWSVGTAVERMYGSGRFLLIYLAAGITGSIASFVFSPYPSAGASGAIFGCLGALLYVALSNRKMFLRTIGTNIIVIIIINLGFGFAVSNIDNSGHIGGLIGGFFAAAALGLPKAGAFGKRLLSAVLLIALAVGFLYYGLHSPSHQESALIQQASELYQEGKYEEVTELLNGEAAQKDASADLLKILAVSDIQIGEYDQAVSLLERAVKKEPKDHASYYNLALLYAEKNELAQAEKAIQTAVKLKPKEQRYKELQRQIENNKES 6R0J Rhomboid protease GluP GLUP_BACSU P54493 51123334 O=c1oc(OCc2ccccc2)nc2ccccc12 InChI=1S/C15H11NO3/c17-14-12-8-4-5-9-13(12)16-15(19-14)18-10-11-6-2-1-3-7-11/h1-9H,10H2 XGGBVRLLWXYLJS-UHFFFAOYSA-N 50406296 CHEMBL145012 Rhomboid protease GluP 3700 ChEMBL 10.1016/j.bmcl.2017.12.056 10.7270/Q2WH2SM6 29506958 Yang, J; Barniol-Xicota, M; Nguyen, MTN; Ticha, A; Strisovsky, K; Verhelst, SHL KU Leuven http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50406296 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007817&target=Rhomboid+protease+GluP&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50406296&enzyme=Rhomboid+protease+GluP&column=ki&startPg=0&Increment=50&submit=Search 11777027 163355320 CHEMBL145012 ZINC00022779 1 MFLLEYTYWKIAAHLVNSGYGVIQAGESDEIWLEAPDKSSHDLVRLYKHDLDFRQEMVRDIEEQAERVERVRHQLGRRRMKLLNVFFSTEAPVDDWEEIAKKTFEKGTVSVEPAIVRGTMLRDDLQAVFPSFRTEDCSEEHASFENAQMARERFLSLVLKQEEQRKTEAAVFQNGKPTFTYLFIALQILMFFLLEINGGSTNTETLVAFGAKENSLIAQGEWWRLLTPIVLHIGIAHLAFNTLALWSVGTAVERMYGSGRFLLIYLAAGITGSIASFVFSPYPSAGASGAIFGCLGALLYVALSNRKMFLRTIGTNIIVIIIINLGFGFAVSNIDNSGHIGGLIGGFFAAAALGLPKAGAFGKRLLSAVLLIALAVGFLYYGLHSPSHQESALIQQASELYQEGKYEEVTELLNGEAAQKDASADLLKILAVSDIQIGEYDQAVSLLERAVKKEPKDHASYYNLALLYAEKNELAQAEKAIQTAVKLKPKEQRYKELQRQIENNKES 6R0J Rhomboid protease GluP GLUP_BACSU P54493 51123335 Clc1cccc2c1nc(OCc1ccccc1)oc2=O InChI=1S/C15H10ClNO3/c16-12-8-4-7-11-13(12)17-15(20-14(11)18)19-9-10-5-2-1-3-6-10/h1-8H,9H2 UQRIPTAMWUNNQQ-UHFFFAOYSA-N 50460516 CHEMBL4227539 Rhomboid protease GluP 470 ChEMBL 10.1016/j.bmcl.2017.12.056 10.7270/Q2WH2SM6 29506958 Yang, J; Barniol-Xicota, M; Nguyen, MTN; Ticha, A; Strisovsky, K; Verhelst, SHL KU Leuven http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50460516 http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=pol&polymerid=50007817&target=Rhomboid+protease+GluP&column=ki&startPg=0&Increment=50&submit=Search http://www.bindingdb.org/jsp/dbsearch/PrimarySearch_ki.jsp?energyterm=kJ/mole&tag=r21&monomerid=50460516&enzyme=Rhomboid+protease+GluP&column=ki&startPg=0&Increment=50&submit=Search 145971148 433927781 1 MFLLEYTYWKIAAHLVNSGYGVIQAGESDEIWLEAPDKSSHDLVRLYKHDLDFRQEMVRDIEEQAERVERVRHQLGRRRMKLLNVFFSTEAPVDDWEEIAKKTFEKGTVSVEPAIVRGTMLRDDLQAVFPSFRTEDCSEEHASFENAQMARERFLSLVLKQEEQRKTEAAVFQNGKPTFTYLFIALQILMFFLLEINGGSTNTETLVAFGAKENSLIAQGEWWRLLTPIVLHIGIAHLAFNTLALWSVGTAVERMYGSGRFLLIYLAAGITGSIASFVFSPYPSAGASGAIFGCLGALLYVALSNRKMFLRTIGTNIIVIIIINLGFGFAVSNIDNSGHIGGLIGGFFAAAALGLPKAGAFGKRLLSAVLLIALAVGFLYYGLHSPSHQESALIQQASELYQEGKYEEVTELLNGEAAQKDASADLLKILAVSDIQIGEYDQAVSLLERAVKKEPKDHASYYNLALLYAEKNELAQAEKAIQTAVKLKPKEQRYKELQRQIENNKES 6R0J Rhomboid protease GluP GLUP_BACSU P54493