Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for entry = 3510   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Coagulation factor X (Homo sapiens (Human))	BDBM35767 (cis-1,2-diaminocyclohexane derivative, 5h) Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc(O)c3cc(Cl)ccc3n2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1 |r| Show InChI InChI=1S/C27H31ClN6O4S/c1-33(2)27(38)14-4-6-18(30-24(36)21-12-22(35)16-11-15(28)5-7-17(16)29-21)20(10-14)31-25(37)26-32-19-8-9-34(3)13-23(19)39-26/h5,7,11-12,14,18,20H,4,6,8-10,13H2,1-3H3,(H,29,35)(H,30,36)(H,31,37)/t14-,18-,20+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.430	n/a	n/a	n/a	n/a	7.4	23
Daiichi Sankyo Co, Ltd					Assay Description The in vitro anti-fXa activity was measured by using a chromogenic substrate S-2222 and human fXa. Aqueous DMSO or test compounds in aqueous DMSO and...				Bioorg Med Chem 17: 8221-33 (2009) Article DOI: 10.1016/j.bmc.2009.10.024 BindingDB Entry DOI: 10.7270/Q2CC0Z1V
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM35769 (cis-1,2-diaminocyclohexane derivative, 5j) Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2nc3ccc(Cl)cc3c(=O)[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1 |r| Show InChI InChI=1S/C26H30ClN7O4S/c1-33(2)26(38)13-4-6-17(29-23(36)21-28-16-7-5-14(27)11-15(16)22(35)32-21)19(10-13)30-24(37)25-31-18-8-9-34(3)12-20(18)39-25/h5,7,11,13,17,19H,4,6,8-10,12H2,1-3H3,(H,29,36)(H,30,37)(H,28,32,35)/t13-,17-,19+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	7.4	23
Daiichi Sankyo Co, Ltd					Assay Description The in vitro anti-fXa activity was measured by using a chromogenic substrate S-2222 and human fXa. Aqueous DMSO or test compounds in aqueous DMSO and...				Bioorg Med Chem 17: 8221-33 (2009) Article DOI: 10.1016/j.bmc.2009.10.024 BindingDB Entry DOI: 10.7270/Q2CC0Z1V
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM35743 (CHEMBL479863 | cis-1,2-diaminocyclohexane derivati...) Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1 |r| Show InChI InChI=1S/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/t14-,18-,20+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	2.30	n/a	n/a	n/a	n/a	7.4	23
Daiichi Sankyo Co, Ltd					Assay Description The in vitro anti-fXa activity was measured by using a chromogenic substrate S-2222 and human fXa. Aqueous DMSO or test compounds in aqueous DMSO and...				Bioorg Med Chem 17: 8221-33 (2009) Article DOI: 10.1016/j.bmc.2009.10.024 BindingDB Entry DOI: 10.7270/Q2CC0Z1V
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor X (Homo sapiens (Human))	BDBM35762 (cis-1,2-diaminocyclohexane derivative, 5c) Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3ccc(Cl)cc3cn2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1 |r| Show InChI InChI=1S/C27H31ClN6O3S/c1-33(2)27(37)16-5-7-19(30-24(35)22-11-15-4-6-18(28)10-17(15)13-29-22)21(12-16)31-25(36)26-32-20-8-9-34(3)14-23(20)38-26/h4,6,10-11,13,16,19,21H,5,7-9,12,14H2,1-3H3,(H,30,35)(H,31,36)/t16-,19-,21+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	7.4	23
Daiichi Sankyo Co, Ltd					Assay Description The in vitro anti-fXa activity was measured by using a chromogenic substrate S-2222 and human fXa. Aqueous DMSO or test compounds in aqueous DMSO and...				Bioorg Med Chem 17: 8221-33 (2009) Article DOI: 10.1016/j.bmc.2009.10.024 BindingDB Entry DOI: 10.7270/Q2CC0Z1V
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM35765 (cis-1,2-diaminocyclohexane derivative, 5f) Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3ccc(Cl)cc3nn2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1 |r| Show InChI InChI=1S/C26H30ClN7O3S/c1-33(2)26(37)15-5-7-17(28-23(35)21-10-14-4-6-16(27)12-19(14)31-32-21)20(11-15)29-24(36)25-30-18-8-9-34(3)13-22(18)38-25/h4,6,10,12,15,17,20H,5,7-9,11,13H2,1-3H3,(H,28,35)(H,29,36)/t15-,17-,20+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.30	n/a	n/a	n/a	n/a	7.4	23
Daiichi Sankyo Co, Ltd					Assay Description The in vitro anti-fXa activity was measured by using a chromogenic substrate S-2222 and human fXa. Aqueous DMSO or test compounds in aqueous DMSO and...				Bioorg Med Chem 17: 8221-33 (2009) Article DOI: 10.1016/j.bmc.2009.10.024 BindingDB Entry DOI: 10.7270/Q2CC0Z1V
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM35773 (cis-1,2-diaminocyclohexane derivative, 48) Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@@H](C1)NC(=O)c1nc2CN(C)Cc2s1 |r| Show InChI InChI=1S/C25H29ClN6O3S/c1-31(2)25(35)13-4-6-17(28-22(33)19-10-14-8-15(26)5-7-16(14)27-19)18(9-13)29-23(34)24-30-20-11-32(3)12-21(20)36-24/h5,7-8,10,13,17-18,27H,4,6,9,11-12H2,1-3H3,(H,28,33)(H,29,34)/t13-,17-,18+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.40	n/a	n/a	n/a	n/a	7.4	23
Daiichi Sankyo Co, Ltd					Assay Description The in vitro anti-fXa activity was measured by using a chromogenic substrate S-2222 and human fXa. Aqueous DMSO or test compounds in aqueous DMSO and...				Bioorg Med Chem 17: 8221-33 (2009) Article DOI: 10.1016/j.bmc.2009.10.024 BindingDB Entry DOI: 10.7270/Q2CC0Z1V
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM35763 (cis-1,2-diaminocyclohexane derivative, 5d) Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cnc3cc(Cl)ccc3c2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1 |r| Show InChI InChI=1S/C27H31ClN6O3S/c1-33(2)27(37)16-5-7-19(30-24(35)17-10-15-4-6-18(28)12-21(15)29-13-17)22(11-16)31-25(36)26-32-20-8-9-34(3)14-23(20)38-26/h4,6,10,12-13,16,19,22H,5,7-9,11,14H2,1-3H3,(H,30,35)(H,31,36)/t16-,19-,22+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.10	n/a	n/a	n/a	n/a	7.4	23
Daiichi Sankyo Co, Ltd					Assay Description The in vitro anti-fXa activity was measured by using a chromogenic substrate S-2222 and human fXa. Aqueous DMSO or test compounds in aqueous DMSO and...				Bioorg Med Chem 17: 8221-33 (2009) Article DOI: 10.1016/j.bmc.2009.10.024 BindingDB Entry DOI: 10.7270/Q2CC0Z1V
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM35770 (cis-1,2-diaminocyclohexane derivative, 5k) Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C2=Nc3ccc(Cl)cc3S(=O)(=O)N2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1 |r,t:12| Show InChI InChI=1S/C25H30ClN7O5S2/c1-32(2)25(36)13-4-6-15(18(10-13)29-23(35)24-30-16-8-9-33(3)12-19(16)39-24)28-22(34)21-27-17-7-5-14(26)11-20(17)40(37,38)31-21/h5,7,11,13,15,18H,4,6,8-10,12H2,1-3H3,(H,27,31)(H,28,34)(H,29,35)/t13-,15-,18+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.90	n/a	n/a	n/a	n/a	7.4	23
Daiichi Sankyo Co, Ltd					Assay Description The in vitro anti-fXa activity was measured by using a chromogenic substrate S-2222 and human fXa. Aqueous DMSO or test compounds in aqueous DMSO and...				Bioorg Med Chem 17: 8221-33 (2009) Article DOI: 10.1016/j.bmc.2009.10.024 BindingDB Entry DOI: 10.7270/Q2CC0Z1V
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM35760 (cis-1,2-diaminocyclohexane derivative, 5a) Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2ccc3cc(Cl)ccc3c2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1 |r| Show InChI InChI=1S/C28H32ClN5O3S/c1-33(2)28(37)19-7-9-21(30-25(35)18-5-4-17-13-20(29)8-6-16(17)12-18)23(14-19)31-26(36)27-32-22-10-11-34(3)15-24(22)38-27/h4-6,8,12-13,19,21,23H,7,9-11,14-15H2,1-3H3,(H,30,35)(H,31,36)/t19-,21-,23+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5.70	n/a	n/a	n/a	n/a	7.4	23
Daiichi Sankyo Co, Ltd					Assay Description The in vitro anti-fXa activity was measured by using a chromogenic substrate S-2222 and human fXa. Aqueous DMSO or test compounds in aqueous DMSO and...				Bioorg Med Chem 17: 8221-33 (2009) Article DOI: 10.1016/j.bmc.2009.10.024 BindingDB Entry DOI: 10.7270/Q2CC0Z1V
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM35772 (cis-1,2-diaminocyclohexane derivative, 45c) Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3ccc(Cl)cc3cn2)[C@@H](C1)NC(=O)c1nc2CN(C)Cc2s1 |r| Show InChI InChI=1S/C26H29ClN6O3S/c1-32(2)26(36)15-5-7-18(29-23(34)20-9-14-4-6-17(27)8-16(14)11-28-20)19(10-15)30-24(35)25-31-21-12-33(3)13-22(21)37-25/h4,6,8-9,11,15,18-19H,5,7,10,12-13H2,1-3H3,(H,29,34)(H,30,35)/t15-,18-,19+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	9.5	n/a	n/a	n/a	n/a	7.4	23
Daiichi Sankyo Co, Ltd					Assay Description The in vitro anti-fXa activity was measured by using a chromogenic substrate S-2222 and human fXa. Aqueous DMSO or test compounds in aqueous DMSO and...				Bioorg Med Chem 17: 8221-33 (2009) Article DOI: 10.1016/j.bmc.2009.10.024 BindingDB Entry DOI: 10.7270/Q2CC0Z1V
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor X (Homo sapiens (Human))	BDBM35771 (cis-1,2-diaminocyclohexane derivative, 45a) Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2ccc3cc(Cl)ccc3c2)[C@@H](C1)NC(=O)c1nc2CN(C)Cc2s1 |r| Show InChI InChI=1S/C27H30ClN5O3S/c1-32(2)27(36)18-7-9-20(29-24(34)17-5-4-16-11-19(28)8-6-15(16)10-17)21(12-18)30-25(35)26-31-22-13-33(3)14-23(22)37-26/h4-6,8,10-11,18,20-21H,7,9,12-14H2,1-3H3,(H,29,34)(H,30,35)/t18-,20-,21+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	7.4	23
Daiichi Sankyo Co, Ltd					Assay Description The in vitro anti-fXa activity was measured by using a chromogenic substrate S-2222 and human fXa. Aqueous DMSO or test compounds in aqueous DMSO and...				Bioorg Med Chem 17: 8221-33 (2009) Article DOI: 10.1016/j.bmc.2009.10.024 BindingDB Entry DOI: 10.7270/Q2CC0Z1V
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM35768 (cis-1,2-diaminocyclohexane derivative, 5i) Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2cc3ccc(Cl)cc3[nH]c2=O)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1 |r| Show InChI InChI=1S/C27H31ClN6O4S/c1-33(2)27(38)15-5-7-18(29-23(35)17-10-14-4-6-16(28)12-20(14)30-24(17)36)21(11-15)31-25(37)26-32-19-8-9-34(3)13-22(19)39-26/h4,6,10,12,15,18,21H,5,7-9,11,13H2,1-3H3,(H,29,35)(H,30,36)(H,31,37)/t15-,18-,21+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	7.4	23
Daiichi Sankyo Co, Ltd					Assay Description The in vitro anti-fXa activity was measured by using a chromogenic substrate S-2222 and human fXa. Aqueous DMSO or test compounds in aqueous DMSO and...				Bioorg Med Chem 17: 8221-33 (2009) Article DOI: 10.1016/j.bmc.2009.10.024 BindingDB Entry DOI: 10.7270/Q2CC0Z1V
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM35766 (cis-1,2-diaminocyclohexane derivative, 5g) Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C2=Cc3ccc(Cl)cc3OC2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1 |r,t:12| Show InChI InChI=1S/C27H32ClN5O4S/c1-32(2)27(36)16-5-7-19(29-24(34)17-10-15-4-6-18(28)12-22(15)37-14-17)21(11-16)30-25(35)26-31-20-8-9-33(3)13-23(20)38-26/h4,6,10,12,16,19,21H,5,7-9,11,13-14H2,1-3H3,(H,29,34)(H,30,35)/t16-,19-,21+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	7.4	23
Daiichi Sankyo Co, Ltd					Assay Description The in vitro anti-fXa activity was measured by using a chromogenic substrate S-2222 and human fXa. Aqueous DMSO or test compounds in aqueous DMSO and...				Bioorg Med Chem 17: 8221-33 (2009) Article DOI: 10.1016/j.bmc.2009.10.024 BindingDB Entry DOI: 10.7270/Q2CC0Z1V
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM35764 (cis-1,2-diaminocyclohexane derivative, 5e) Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2ncc3cc(Cl)ccc3n2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1 |r| Show InChI InChI=1S/C26H30ClN7O3S/c1-33(2)26(37)14-4-6-18(30-23(35)22-28-12-15-10-16(27)5-7-17(15)29-22)20(11-14)31-24(36)25-32-19-8-9-34(3)13-21(19)38-25/h5,7,10,12,14,18,20H,4,6,8-9,11,13H2,1-3H3,(H,30,35)(H,31,36)/t14-,18-,20+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	870	n/a	n/a	n/a	n/a	7.4	23
Daiichi Sankyo Co, Ltd					Assay Description The in vitro anti-fXa activity was measured by using a chromogenic substrate S-2222 and human fXa. Aqueous DMSO or test compounds in aqueous DMSO and...				Bioorg Med Chem 17: 8221-33 (2009) Article DOI: 10.1016/j.bmc.2009.10.024 BindingDB Entry DOI: 10.7270/Q2CC0Z1V
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM35761 (cis-1,2-diaminocyclohexane derivative, 5b) Show SMILES CN(C)C(=O)[C@H]1CC[C@H](NC(=O)c2ccc3cc(Cl)ccc3n2)[C@@H](C1)NC(=O)c1nc2CCN(C)Cc2s1 |r| Show InChI InChI=1S/C27H31ClN6O3S/c1-33(2)27(37)16-5-7-19(30-24(35)21-8-4-15-12-17(28)6-9-18(15)29-21)22(13-16)31-25(36)26-32-20-10-11-34(3)14-23(20)38-26/h4,6,8-9,12,16,19,22H,5,7,10-11,13-14H2,1-3H3,(H,30,35)(H,31,36)/t16-,19-,22+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a	7.4	23
Daiichi Sankyo Co, Ltd					Assay Description The in vitro anti-fXa activity was measured by using a chromogenic substrate S-2222 and human fXa. Aqueous DMSO or test compounds in aqueous DMSO and...				Bioorg Med Chem 17: 8221-33 (2009) Article DOI: 10.1016/j.bmc.2009.10.024 BindingDB Entry DOI: 10.7270/Q2CC0Z1V
					More data for this Ligand-Target Pair