Compile Data Set for Download or QSAR

Found 158 hits with Last Name = 'woerner' and Initial = 'fj'   

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
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM160 (3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-{[3...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ncc[nH]2)C(=O)N(Cc2cccc(c2)C(=O)Nc2ncc[nH]2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C41H40N8O5/c50-35-33(23-27-9-3-1-4-10-27)48(25-29-13-7-15-31(21-29)37(52)46-39-42-17-18-43-39)41(54)49(34(36(35)51)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(53)47-40-44-19-20-45-40/h1-22,33-36,50-51H,23-26H2,(H2,42,43,46,52)(H2,44,45,47,53)/t33-,34-,35+,36+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to inhibit the purified wild-type HIV-1 Protease				J Med Chem 40: 181-91 (1997) Article DOI: 10.1021/jm960586t BindingDB Entry DOI: 10.7270/Q2ST7NZ3
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50055590 (3-((4R,5S,6S,7R)-4,7-Dibenzyl-3-cyclopropylmethyl-...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ncc[nH]2)C(=O)N(CC2CC2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C34H37N5O4/c40-30-28(19-23-8-3-1-4-9-23)38(21-25-14-15-25)34(43)39(29(31(30)41)20-24-10-5-2-6-11-24)22-26-12-7-13-27(18-26)32(42)37-33-35-16-17-36-33/h1-13,16-18,25,28-31,40-41H,14-15,19-22H2,(H2,35,36,37,42)/t28-,29-,30+,31+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to inhibit the purified wild-type HIV-1 Protease				J Med Chem 40: 181-91 (1997) Article DOI: 10.1021/jm960586t BindingDB Entry DOI: 10.7270/Q2ST7NZ3
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM155 (CHEMBL11266 | N-(1H-1,3-benzodiazol-2-yl)-3-{[(4R,...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C49H44N8O5/c58-43-41(27-31-13-3-1-4-14-31)56(29-33-17-11-19-35(25-33)45(60)54-47-50-37-21-7-8-22-38(37)51-47)49(62)57(42(44(43)59)28-32-15-5-2-6-16-32)30-34-18-12-20-36(26-34)46(61)55-48-52-39-23-9-10-24-40(39)53-48/h1-26,41-44,58-59H,27-30H2,(H2,50,51,54,60)(H2,52,53,55,61)/t41-,42-,43+,44+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	0.0240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to inhibit the purified wild-type HIV-1 Protease				J Med Chem 40: 181-91 (1997) Article DOI: 10.1021/jm960586t BindingDB Entry DOI: 10.7270/Q2ST7NZ3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50055587 (3-((4R,5S,6S,7R)-4,7-Dibenzyl-3-butyl-5,6-dihydrox...) Show SMILES CCCCN1[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ncc[nH]2)C1=O Show InChI InChI=1S/C34H39N5O4/c1-2-3-19-38-28(21-24-11-6-4-7-12-24)30(40)31(41)29(22-25-13-8-5-9-14-25)39(34(38)43)23-26-15-10-16-27(20-26)32(42)37-33-35-17-18-36-33/h4-18,20,28-31,40-41H,2-3,19,21-23H2,1H3,(H2,35,36,37,42)/t28-,29-,30+,31+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0250	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to inhibit the purified wild-type HIV-1 Protease				J Med Chem 40: 181-91 (1997) Article DOI: 10.1021/jm960586t BindingDB Entry DOI: 10.7270/Q2ST7NZ3
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM154 (3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nccs2)C(=O)N(Cc2cccc(c2)C(=O)Nc2nccs2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C41H38N6O5S2/c48-35-33(23-27-9-3-1-4-10-27)46(25-29-13-7-15-31(21-29)37(50)44-39-42-17-19-53-39)41(52)47(34(36(35)49)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(51)45-40-43-18-20-54-40/h1-22,33-36,48-49H,23-26H2,(H,42,44,50)(H,43,45,51)/t33-,34-,35+,36+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	0.0270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to inhibit the purified wild-type HIV-1 Protease				J Med Chem 40: 181-91 (1997) Article DOI: 10.1021/jm960586t BindingDB Entry DOI: 10.7270/Q2ST7NZ3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50055593 (CHEMBL292905 | N-(1H-Imidazol-2-yl)-3-((4R,5S,6S,7...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2ncc[nH]2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C37H37N5O4/c43-33-31(22-26-11-4-1-5-12-26)41(24-28-15-8-3-9-16-28)37(46)42(32(34(33)44)23-27-13-6-2-7-14-27)25-29-17-10-18-30(21-29)35(45)40-36-38-19-20-39-36/h1-21,31-34,43-44H,22-25H2,(H2,38,39,40,45)/t31-,32-,33+,34+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0330	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to inhibit the purified wild-type HIV-1 Protease				J Med Chem 40: 181-91 (1997) Article DOI: 10.1021/jm960586t BindingDB Entry DOI: 10.7270/Q2ST7NZ3
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50055588 (CHEMBL301219 | N-(1H-Benzoimidazol-2-yl)-3-((4R,5S...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nc3ccccc3[nH]2)C(=O)N(CC2CC2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C38H39N5O4/c44-34-32(21-25-10-3-1-4-11-25)42(23-27-18-19-27)38(47)43(33(35(34)45)22-26-12-5-2-6-13-26)24-28-14-9-15-29(20-28)36(46)41-37-39-30-16-7-8-17-31(30)40-37/h1-17,20,27,32-35,44-45H,18-19,21-24H2,(H2,39,40,41,46)/t32-,33-,34+,35+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0370	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to inhibit the purified wild-type HIV-1 Protease				J Med Chem 40: 181-91 (1997) Article DOI: 10.1021/jm960586t BindingDB Entry DOI: 10.7270/Q2ST7NZ3
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50097626 (1-(3-Carbamimidoyl-phenyl)-1H-tetrazole-5-carboxyl...) Show SMILES NC(=N)c1cccc(c1)-n1nnnc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O Show InChI InChI=1S/C21H18N8O3S/c22-19(23)14-4-3-5-16(12-14)29-20(26-27-28-29)21(30)25-15-10-8-13(9-11-15)17-6-1-2-7-18(17)33(24,31)32/h1-12H,(H3,22,23)(H,25,30)(H2,24,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0370	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Inhibition of human purified factor Xa				Bioorg Med Chem Lett 13: 369-73 (2003) BindingDB Entry DOI: 10.7270/Q2BG2NC3
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50055589 (3-((4R,5S,6S,7R)-4,7-Dibenzyl-3-cyclopropylmethyl-...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nccs2)C(=O)N(CC2CC2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C34H36N4O4S/c39-30-28(19-23-8-3-1-4-9-23)37(21-25-14-15-25)34(42)38(29(31(30)40)20-24-10-5-2-6-11-24)22-26-12-7-13-27(18-26)32(41)36-33-35-16-17-43-33/h1-13,16-18,25,28-31,39-40H,14-15,19-22H2,(H,35,36,41)/t28-,29-,30+,31+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	0.0580	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to inhibit the purified wild-type HIV-1 Protease				J Med Chem 40: 181-91 (1997) Article DOI: 10.1021/jm960586t BindingDB Entry DOI: 10.7270/Q2ST7NZ3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50055592 (CHEMBL56117 | N-Thiazol-2-yl-3-((4R,5S,6S,7R)-3,4,...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C(=O)Nc2nccs2)C(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C37H36N4O4S/c42-33-31(22-26-11-4-1-5-12-26)40(24-28-15-8-3-9-16-28)37(45)41(32(34(33)43)23-27-13-6-2-7-14-27)25-29-17-10-18-30(21-29)35(44)39-36-38-19-20-46-36/h1-21,31-34,42-43H,22-25H2,(H,38,39,44)/t31-,32-,33+,34+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0740	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to inhibit the purified wild-type HIV-1 Protease				J Med Chem 40: 181-91 (1997) Article DOI: 10.1021/jm960586t BindingDB Entry DOI: 10.7270/Q2ST7NZ3
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM19023 (1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-y...) Show SMILES COc1ccc(cc1)-n1nc(C(N)=O)c2CCN(C(=O)c12)c1ccc(cc1)N1CCCCC1=O Show InChI InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	0.0800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of human factor 10a				Bioorg Med Chem Lett 20: 1373-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.011 BindingDB Entry DOI: 10.7270/Q2FQ9WQG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM1727 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc(O)cc2)C(=O)N(Cc2ccc(O)cc2)[C@@H]1Cc1ccccc1 |r| Show InChI InChI=1S/C33H34N2O5/c36-27-15-11-25(12-16-27)21-34-29(19-23-7-3-1-4-8-23)31(38)32(39)30(20-24-9-5-2-6-10-24)35(33(34)40)22-26-13-17-28(37)18-14-26/h1-18,29-32,36-39H,19-22H2/t29-,30-,31+,32+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The DuPont Merck Pharmaceutical Company					Assay Description Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...				J Med Chem 41: 1446-55 (1998) Article DOI: 10.1021/jm970524i BindingDB Entry DOI: 10.7270/Q2K935QM
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM1726 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(O)c2)C(=O)N(Cc2cccc(O)c2)[C@@H]1Cc1ccccc1 |r| Show InChI InChI=1S/C33H34N2O5/c36-27-15-7-13-25(17-27)21-34-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)35(33(34)40)22-26-14-8-16-28(37)18-26/h1-18,29-32,36-39H,19-22H2/t29-,30-,31+,32+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The DuPont Merck Pharmaceutical Company					Assay Description Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...				J Med Chem 41: 1446-55 (1998) Article DOI: 10.1021/jm970524i BindingDB Entry DOI: 10.7270/Q2K935QM
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM1730 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...) Show SMILES OCc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(CO)c3)C2=O)c1 |r| Show InChI InChI=1S/C35H38N2O5/c38-23-29-15-7-13-27(17-29)21-36-31(19-25-9-3-1-4-10-25)33(40)34(41)32(20-26-11-5-2-6-12-26)37(35(36)42)22-28-14-8-16-30(18-28)24-39/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	0.140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The DuPont Merck Pharmaceutical Company					Assay Description Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...				J Med Chem 41: 1446-55 (1998) Article DOI: 10.1021/jm970524i BindingDB Entry DOI: 10.7270/Q2K935QM
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12657 (1-[3-(Aminomethyl)phenyl]-N-[3-fluoro-2-(methylsul...) Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c(F)c1 Show InChI InChI=1S/C25H20F4N4O3S/c1-37(35,36)22-8-3-2-7-18(22)16-9-10-20(19(26)12-16)31-24(34)21-13-23(25(27,28)29)32-33(21)17-6-4-5-15(11-17)14-30/h2-13H,14,30H2,1H3,(H,31,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	0.150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of human factor 10a				Bioorg Med Chem Lett 20: 1373-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.011 BindingDB Entry DOI: 10.7270/Q2FQ9WQG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM577 ((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	0.160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to inhibit the purified wild-type HIV-1 Protease				J Med Chem 40: 181-91 (1997) Article DOI: 10.1021/jm960586t BindingDB Entry DOI: 10.7270/Q2ST7NZ3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor X (Homo sapiens (Human))	BDBM12676 (1-(3-Aminobenzisoxazol-5-yl)-3-trifluoromethyl-N-[...) Show SMILES CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(nn2-c2ccc3onc(N)c3c2)C(F)(F)F)c(F)c1 Show InChI InChI=1S/C24H20F4N8O2/c1-34(2)12-21-30-7-8-35(21)13-3-5-17(16(25)10-13)31-23(37)18-11-20(24(26,27)28)32-36(18)14-4-6-19-15(9-14)22(29)33-38-19/h3-11H,12H2,1-2H3,(H2,29,33)(H,31,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	0.190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of human factor 10a				Bioorg Med Chem Lett 20: 1373-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.011 BindingDB Entry DOI: 10.7270/Q2FQ9WQG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM50055591 (CHEMBL56387 | {(R)-1-[(1R,2S,3S,4S)-1-Benzyl-4-((S...) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C Show InChI InChI=1S/C44H54N4O8/c1-29(2)37(47-43(53)55-27-33-21-13-7-14-22-33)41(51)45-35(25-31-17-9-5-10-18-31)39(49)40(50)36(26-32-19-11-6-12-20-32)46-42(52)38(30(3)4)48-44(54)56-28-34-23-15-8-16-24-34/h5-24,29-30,35-40,49-50H,25-28H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t35-,36+,37-,38+,39-,40-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to inhibit the purified wild-type HIV-1 Protease				J Med Chem 40: 181-91 (1997) Article DOI: 10.1021/jm960586t BindingDB Entry DOI: 10.7270/Q2ST7NZ3
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM519 ((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...) Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r| Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to inhibit the purified wild-type HIV-1 Protease				J Med Chem 40: 181-91 (1997) Article DOI: 10.1021/jm960586t BindingDB Entry DOI: 10.7270/Q2ST7NZ3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor X (Homo sapiens (Human))	BDBM50307102 (7-oxo-1-(3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-y...) Show SMILES NC(=O)c1nn(c2c1CCN(C2=O)c1ccc(cc1)-c1ccccc1CN1CCCC1)-c1cccc(c1)-c1n[nH]c(=O)[nH]1 Show InChI InChI=1S/C32H30N8O3/c33-29(41)27-26-14-17-39(23-12-10-20(11-13-23)25-9-2-1-6-22(25)19-38-15-3-4-16-38)31(42)28(26)40(37-27)24-8-5-7-21(18-24)30-34-32(43)36-35-30/h1-2,5-13,18H,3-4,14-17,19H2,(H2,33,41)(H2,34,35,36,43)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of human factor 10a				Bioorg Med Chem Lett 20: 1373-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.011 BindingDB Entry DOI: 10.7270/Q2FQ9WQG
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM150 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...) Show SMILES OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1 Show InChI InChI=1S/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	0.330	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to inhibit the purified wild-type HIV-1 Protease				J Med Chem 40: 181-91 (1997) Article DOI: 10.1021/jm960586t BindingDB Entry DOI: 10.7270/Q2ST7NZ3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM151 ((4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-4,7-d...) Show SMILES Nc1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(N)c3)C2=O)c1 Show InChI InChI=1S/C33H36N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	0.340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to inhibit the purified wild-type HIV-1 Protease				J Med Chem 40: 181-91 (1997) Article DOI: 10.1021/jm960586t BindingDB Entry DOI: 10.7270/Q2ST7NZ3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor X (Homo sapiens (Human))	BDBM50123033 (1-(3-Amino-benzo[d]isoxazol-5-yl)-1H-tetrazole-5-c...) Show SMILES Nc1noc2ccc(cc12)-n1nnnc1C(=O)Nc1ccc(cc1F)-c1ccccc1S(N)(=O)=O Show InChI InChI=1S/C21H15FN8O4S/c22-15-9-11(13-3-1-2-4-18(13)35(24,32)33)5-7-16(15)25-21(31)20-26-28-29-30(20)12-6-8-17-14(10-12)19(23)27-34-17/h1-10H,(H2,23,27)(H,25,31)(H2,24,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.350	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Inhibition of human purified factor Xa				Bioorg Med Chem Lett 13: 369-73 (2003) BindingDB Entry DOI: 10.7270/Q2BG2NC3
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM520 (1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...) Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 |r| Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	0.370	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to inhibit the purified wild-type HIV-1 Protease				J Med Chem 40: 181-91 (1997) Article DOI: 10.1021/jm960586t BindingDB Entry DOI: 10.7270/Q2ST7NZ3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM517 ((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...) Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	0.370	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to inhibit the purified wild-type HIV-1 Protease				J Med Chem 40: 181-91 (1997) Article DOI: 10.1021/jm960586t BindingDB Entry DOI: 10.7270/Q2ST7NZ3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor X (Homo sapiens (Human))	BDBM50123037 (1-(3-Amino-benzo[d]isoxazol-5-yl)-1H-tetrazole-5-c...) Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2nnnn2-c2ccc3onc(N)c3c2)c(F)c1 Show InChI InChI=1S/C22H16FN7O4S/c1-35(32,33)19-5-3-2-4-14(19)12-6-8-17(16(23)10-12)25-22(31)21-26-28-29-30(21)13-7-9-18-15(11-13)20(24)27-34-18/h2-11H,1H3,(H2,24,27)(H,25,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.390	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Inhibition of human purified factor Xa				Bioorg Med Chem Lett 13: 369-73 (2003) BindingDB Entry DOI: 10.7270/Q2BG2NC3
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50307100 (1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHEN...) Show SMILES FC(F)(F)c1nn(c2c1CCN(C2=O)c1ccc(cc1)-c1ccccc1CN1CCCC1)-c1cccc(c1)-c1n[nH]c(=O)[nH]1 Show InChI InChI=1S/C32H28F3N7O2/c33-32(34,35)28-26-14-17-41(23-12-10-20(11-13-23)25-9-2-1-6-22(25)19-40-15-3-4-16-40)30(43)27(26)42(39-28)24-8-5-7-21(18-24)29-36-31(44)38-37-29/h1-2,5-13,18H,3-4,14-17,19H2,(H2,36,37,38,44)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of human factor 10a				Bioorg Med Chem Lett 20: 1373-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.011 BindingDB Entry DOI: 10.7270/Q2FQ9WQG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor X (Homo sapiens (Human))	BDBM50307093 (CHEMBL591955 | N-(3-fluoro-2'-(methylsulfonyl)biph...) Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2cccc(c2)-c2n[nH]c(=O)[nH]2)C(F)(F)F)c(F)c1 Show InChI InChI=1S/C26H18F4N6O4S/c1-41(39,40)21-8-3-2-7-17(21)14-9-10-19(18(27)12-14)31-24(37)20-13-22(26(28,29)30)35-36(20)16-6-4-5-15(11-16)23-32-25(38)34-33-23/h2-13H,1H3,(H,31,37)(H2,32,33,34,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of human factor 10a				Bioorg Med Chem Lett 20: 1373-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.011 BindingDB Entry DOI: 10.7270/Q2FQ9WQG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM1702 (Cyclic Cyanoguanidine deriv. 8r | [4R-(4a,5a,6B,7B...) Show SMILES [#8]-[#6@@H]-1-[#6@@H](-[#8])-[#6@@H](-[#6]-c2ccccc2)-[#7](-[#6]-c2cccc(-[#8])c2)\[#6](=[#7]/C#N)-[#7](-[#6]-c2cccc(-[#8])c2)-[#6@@H]-1-[#6]-c1ccccc1 |r| Show InChI InChI=1S/C34H34N4O4/c35-23-36-34-37(21-26-13-7-15-28(39)17-26)30(19-24-9-3-1-4-10-24)32(41)33(42)31(20-25-11-5-2-6-12-25)38(34)22-27-14-8-16-29(40)18-27/h1-18,30-33,39-42H,19-22H2/t30-,31-,32+,33+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.720	-54.3	n/a	n/a	n/a	n/a	n/a	5.5	37
The DuPont Merck Pharmaceutical Company					Assay Description Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...				J Med Chem 41: 1446-55 (1998) Article DOI: 10.1021/jm970524i BindingDB Entry DOI: 10.7270/Q2K935QM
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50307099 ((R)-6-(2'-((3-hydroxypyrrolidin-1-yl)methyl)biphen...) Show SMILES O[C@@H]1CCN(Cc2ccccc2-c2ccc(cc2)N2CCc3c(nn(c3C2=O)-c2cccc(c2)-c2n[nH]c(=O)[nH]2)C(F)(F)F)C1 |r| Show InChI InChI=1S/C32H28F3N7O3/c33-32(34,35)28-26-13-15-41(30(44)27(26)42(39-28)23-6-3-5-20(16-23)29-36-31(45)38-37-29)22-10-8-19(9-11-22)25-7-2-1-4-21(25)17-40-14-12-24(43)18-40/h1-11,16,24,43H,12-15,17-18H2,(H2,36,37,38,45)/t24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.840	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of human factor 10a				Bioorg Med Chem Lett 20: 1373-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.011 BindingDB Entry DOI: 10.7270/Q2FQ9WQG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor X (Homo sapiens (Human))	BDBM50123038 (1-(3-Amino-benzo[d]isoxazol-5-yl)-1H-tetrazole-5-c...) Show SMILES Nc1noc2ccc(cc12)-n1nnnc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O Show InChI InChI=1S/C21H16N8O4S/c22-19-16-11-14(9-10-17(16)33-26-19)29-20(25-27-28-29)21(30)24-13-7-5-12(6-8-13)15-3-1-2-4-18(15)34(23,31)32/h1-11H,(H2,22,26)(H,24,30)(H2,23,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.980	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Inhibition of human purified factor Xa				Bioorg Med Chem Lett 13: 369-73 (2003) BindingDB Entry DOI: 10.7270/Q2BG2NC3
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM1723 ((4R,5S,6S,7R)-1,3-bis[(4-aminophenyl)methyl]-4,7-d...) Show SMILES Nc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(N)cc3)C2=O)cc1 |r| Show InChI InChI=1S/C33H36N4O3/c34-27-15-11-25(12-16-27)21-36-29(19-23-7-3-1-4-8-23)31(38)32(39)30(20-24-9-5-2-6-10-24)37(33(36)40)22-26-13-17-28(35)18-14-26/h1-18,29-32,38-39H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The DuPont Merck Pharmaceutical Company					Assay Description Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...				J Med Chem 41: 1446-55 (1998) Article DOI: 10.1021/jm970524i BindingDB Entry DOI: 10.7270/Q2K935QM
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50307098 (6-(2'-((dimethylamino)methyl)biphenyl-4-yl)-1-(3-(...) Show SMILES CN(C)Cc1ccccc1-c1ccc(cc1)N1CCc2c(nn(c2C1=O)-c1cccc(c1)-c1n[nH]c(=O)[nH]1)C(F)(F)F Show InChI InChI=1S/C30H26F3N7O2/c1-38(2)17-20-6-3-4-9-23(20)18-10-12-21(13-11-18)39-15-14-24-25(28(39)41)40(37-26(24)30(31,32)33)22-8-5-7-19(16-22)27-34-29(42)36-35-27/h3-13,16H,14-15,17H2,1-2H3,(H2,34,35,36,42)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of human factor 10a				Bioorg Med Chem Lett 20: 1373-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.011 BindingDB Entry DOI: 10.7270/Q2FQ9WQG
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50123035 (1-(3-Amino-4-chloro-phenyl)-1H-tetrazole-5-carboxy...) Show SMILES Nc1cc(ccc1Cl)-n1nnnc1C(=O)Nc1ccc(cc1F)-c1ccccc1S(N)(=O)=O Show InChI InChI=1S/C20H15ClFN7O3S/c21-14-7-6-12(10-16(14)23)29-19(26-27-28-29)20(30)25-17-8-5-11(9-15(17)22)13-3-1-2-4-18(13)33(24,31)32/h1-10H,23H2,(H,25,30)(H2,24,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Inhibition of human purified factor Xa				Bioorg Med Chem Lett 13: 369-73 (2003) BindingDB Entry DOI: 10.7270/Q2BG2NC3
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM1693 (Cyclic Cyanoguanidine deriv. 8i | [4R-(4a,5a,6B,7B...) Show SMILES [#8]-[#6@@H]-1-[#6@@H](-[#8])-[#6@@H](-[#6]-c2ccccc2)-[#7](-[#6]-[#6]-2-[#6]-[#6]-[#6]-[#6]-2)\[#6](=[#7]/C#N)-[#7](-[#6]-[#6]-2-[#6]-[#6]-[#6]-[#6]-2)-[#6@@H]-1-[#6]-c1ccccc1 |r| Show InChI InChI=1S/C32H42N4O2/c33-23-34-32-35(21-26-15-7-8-16-26)28(19-24-11-3-1-4-12-24)30(37)31(38)29(20-25-13-5-2-6-14-25)36(32)22-27-17-9-10-18-27/h1-6,11-14,26-31,37-38H,7-10,15-22H2/t28-,29-,30+,31+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.5	-52.4	n/a	n/a	n/a	n/a	n/a	5.5	37
The DuPont Merck Pharmaceutical Company					Assay Description Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...				J Med Chem 41: 1446-55 (1998) Article DOI: 10.1021/jm970524i BindingDB Entry DOI: 10.7270/Q2K935QM
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM1706 (Cyclic Cyanoguanidine deriv. 8v | [4R-(4a,5a,6b,7b...) Show SMILES [#8]-[#6]-c1cccc(-[#6]-[#7]2-[#6@H](-[#6]-c3ccccc3)-[#6@H](-[#8])-[#6@@H](-[#8])-[#6@@H](-[#6]-c3ccccc3)-[#7](-[#6]-c3cccc(-[#6]-[#8])c3)\[#6]-2=[#7]\C#N)c1 |r| Show InChI InChI=1S/C36H38N4O4/c37-25-38-36-39(21-28-13-7-15-30(17-28)23-41)32(19-26-9-3-1-4-10-26)34(43)35(44)33(20-27-11-5-2-6-12-27)40(36)22-29-14-8-16-31(18-29)24-42/h1-18,32-35,41-44H,19-24H2/t32-,33-,34+,35+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.70	-52.1	n/a	n/a	n/a	n/a	n/a	5.5	37
The DuPont Merck Pharmaceutical Company					Assay Description Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...				J Med Chem 41: 1446-55 (1998) Article DOI: 10.1021/jm970524i BindingDB Entry DOI: 10.7270/Q2K935QM
					More data for this Ligand-Target Pair
Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM32 ((4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(cyclopropylmeth...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(CC2CC2)C(=O)N(CC2CC2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C27H34N2O3/c30-25-23(15-19-7-3-1-4-8-19)28(17-21-11-12-21)27(32)29(18-22-13-14-22)24(26(25)31)16-20-9-5-2-6-10-20/h1-10,21-26,30-31H,11-18H2/t23-,24-,25+,26+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity to inhibit the purified wild-type HIV-1 Protease				J Med Chem 40: 181-91 (1997) Article DOI: 10.1021/jm960586t BindingDB Entry DOI: 10.7270/Q2ST7NZ3
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50307097 (6-(4-(2-((dimethylamino)methyl)-1H-imidazol-1-yl)p...) Show SMILES CN(C)Cc1nccn1-c1ccc(cc1)N1CCc2c(nn(c2C1=O)-c1cccc(c1)-c1n[nH]c(=O)[nH]1)C(F)(F)F Show InChI InChI=1S/C27H24F3N9O2/c1-36(2)15-21-31-11-13-37(21)17-6-8-18(9-7-17)38-12-10-20-22(25(38)40)39(35-23(20)27(28,29)30)19-5-3-4-16(14-19)24-32-26(41)34-33-24/h3-9,11,13-14H,10,12,15H2,1-2H3,(H2,32,33,34,41)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of human factor 10a				Bioorg Med Chem Lett 20: 1373-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.011 BindingDB Entry DOI: 10.7270/Q2FQ9WQG
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM1692 (Cyclic Cyanoguanidine deriv. 8h | [4R-(4a,5a,6B,7B...) Show SMILES [#8]-[#6@@H]-1-[#6@@H](-[#8])-[#6@@H](-[#6]-c2ccccc2)-[#7](-[#6]-[#6]-2-[#6]-[#6]-[#6]-2)\[#6](=[#7]/C#N)-[#7](-[#6]-[#6]-2-[#6]-[#6]-[#6]-2)-[#6@@H]-1-[#6]-c1ccccc1 |r| Show InChI InChI=1S/C30H38N4O2/c31-21-32-30-33(19-24-13-7-14-24)26(17-22-9-3-1-4-10-22)28(35)29(36)27(18-23-11-5-2-6-12-23)34(30)20-25-15-8-16-25/h1-6,9-12,24-29,35-36H,7-8,13-20H2/t26-,27-,28+,29+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2	-51.6	n/a	n/a	n/a	n/a	n/a	5.5	37
The DuPont Merck Pharmaceutical Company					Assay Description Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...				J Med Chem 41: 1446-55 (1998) Article DOI: 10.1021/jm970524i BindingDB Entry DOI: 10.7270/Q2K935QM
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50307096 (6-(2'-(METHYLSULFONYL)BIPHENYL-4-YL)-1-(3-(5-OXO-4...) Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(cc1)N1CCc2c(nn(c2C1=O)-c1cccc(c1)-c1n[nH]c(=O)[nH]1)C(F)(F)F Show InChI InChI=1S/C28H21F3N6O4S/c1-42(40,41)22-8-3-2-7-20(22)16-9-11-18(12-10-16)36-14-13-21-23(26(36)38)37(35-24(21)28(29,30)31)19-6-4-5-17(15-19)25-32-27(39)34-33-25/h2-12,15H,13-14H2,1H3,(H2,32,33,34,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Curated by ChEMBL					Assay Description Inhibition of human factor 10a				Bioorg Med Chem Lett 20: 1373-7 (2010) Article DOI: 10.1016/j.bmcl.2010.01.011 BindingDB Entry DOI: 10.7270/Q2FQ9WQG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM1703 (Cyclic Cyanoguanidine deriv. 8s | [4R-(4a,5a,6B,7B...) Show SMILES [#8]-[#6@@H]-1-[#6@@H](-[#8])-[#6@@H](-[#6]-c2ccccc2)-[#7](-[#6]-c2ccc(-[#8])cc2)\[#6](=[#7]/C#N)-[#7](-[#6]-c2ccc(-[#8])cc2)-[#6@@H]-1-[#6]-c1ccccc1 |r| Show InChI InChI=1S/C34H34N4O4/c35-23-36-34-37(21-26-11-15-28(39)16-12-26)30(19-24-7-3-1-4-8-24)32(41)33(42)31(20-25-9-5-2-6-10-25)38(34)22-27-13-17-29(40)18-14-27/h1-18,30-33,39-42H,19-22H2/t30-,31-,32+,33+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.60	-51.0	n/a	n/a	n/a	n/a	n/a	5.5	37
The DuPont Merck Pharmaceutical Company					Assay Description Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...				J Med Chem 41: 1446-55 (1998) Article DOI: 10.1021/jm970524i BindingDB Entry DOI: 10.7270/Q2K935QM
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM1688 (Cyclic Cyanoguanidine deriv. 8d | [4R-(4a,5a,6B,7B...) Show SMILES [#6]-[#6]-[#6]-[#6]-[#7]1-[#6@H](-[#6]-c2ccccc2)-[#6@H](-[#8])-[#6@@H](-[#8])-[#6@@H](-[#6]-c2ccccc2)-[#7](-[#6]-[#6]-[#6]-[#6])\[#6]-1=[#7]\C#N |r| Show InChI InChI=1S/C28H38N4O2/c1-3-5-17-31-24(19-22-13-9-7-10-14-22)26(33)27(34)25(20-23-15-11-8-12-16-23)32(18-6-4-2)28(31)30-21-29/h7-16,24-27,33-34H,3-6,17-20H2,1-2H3/t24-,25-,26+,27+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.70	-50.9	n/a	n/a	n/a	n/a	n/a	5.5	37
The DuPont Merck Pharmaceutical Company					Assay Description Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...				J Med Chem 41: 1446-55 (1998) Article DOI: 10.1021/jm970524i BindingDB Entry DOI: 10.7270/Q2K935QM
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM1720 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)[N+]([O-])=O)C(=O)N(Cc2cccc(c2)[N+]([O-])=O)[C@@H]1Cc1ccccc1 |r| Show InChI InChI=1S/C33H32N4O7/c38-31-29(19-23-9-3-1-4-10-23)34(21-25-13-7-15-27(17-25)36(41)42)33(40)35(22-26-14-8-16-28(18-26)37(43)44)30(32(31)39)20-24-11-5-2-6-12-24/h1-18,29-32,38-39H,19-22H2/t29-,30-,31+,32+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The DuPont Merck Pharmaceutical Company					Assay Description Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...				J Med Chem 41: 1446-55 (1998) Article DOI: 10.1021/jm970524i BindingDB Entry DOI: 10.7270/Q2K935QM
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50123039 (1-(3-Amino-benzo[d]isoxazol-5-yl)-1H-tetrazole-5-c...) Show SMILES Nc1noc2ccc(cc12)-n1nnnc1C(=O)Nc1ccc(cc1F)C(=O)N1CCCC1 Show InChI InChI=1S/C20H17FN8O3/c21-14-9-11(20(31)28-7-1-2-8-28)3-5-15(14)23-19(30)18-24-26-27-29(18)12-4-6-16-13(10-12)17(22)25-32-16/h3-6,9-10H,1-2,7-8H2,(H2,22,25)(H,23,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	2.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Inhibition of human purified factor Xa				Bioorg Med Chem Lett 13: 369-73 (2003) BindingDB Entry DOI: 10.7270/Q2BG2NC3
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50123043 (1-(3-Amino-4-chloro-phenyl)-1H-tetrazole-5-carboxy...) Show SMILES Nc1cc(ccc1Cl)-n1nnnc1C(=O)Nc1ccc(cc1F)C(=O)N1CCCC1 Show InChI InChI=1S/C19H17ClFN7O2/c20-13-5-4-12(10-15(13)22)28-17(24-25-26-28)18(29)23-16-6-3-11(9-14(16)21)19(30)27-7-1-2-8-27/h3-6,9-10H,1-2,7-8,22H2,(H,23,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Inhibition of human purified factor Xa				Bioorg Med Chem Lett 13: 369-73 (2003) BindingDB Entry DOI: 10.7270/Q2BG2NC3
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM1724 (3-{[(4R,5S,6S,7R)-4,7-dibenzyl-3-[(3-cyanophenyl)m...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(c2)C#N)C(=O)N(Cc2cccc(c2)C#N)[C@@H]1Cc1ccccc1 |r| Show InChI InChI=1S/C35H32N4O3/c36-21-27-13-7-15-29(17-27)23-38-31(19-25-9-3-1-4-10-25)33(40)34(41)32(20-26-11-5-2-6-12-26)39(35(38)42)24-30-16-8-14-28(18-30)22-37/h1-18,31-34,40-41H,19-20,23-24H2/t31-,32-,33+,34+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The DuPont Merck Pharmaceutical Company					Assay Description Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...				J Med Chem 41: 1446-55 (1998) Article DOI: 10.1021/jm970524i BindingDB Entry DOI: 10.7270/Q2K935QM
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50123041 (1-(3-Amino-4-chloro-phenyl)-1H-tetrazole-5-carboxy...) Show SMILES Nc1cc(ccc1Cl)-n1nnnc1C(=O)Nc1ccc(cc1Cl)-c1ccccc1S(N)(=O)=O Show InChI InChI=1S/C20H15Cl2N7O3S/c21-14-7-6-12(10-16(14)23)29-19(26-27-28-29)20(30)25-17-8-5-11(9-15(17)22)13-3-1-2-4-18(13)33(24,31)32/h1-10H,23H2,(H,25,30)(H2,24,31,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	3.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Inhibition of human purified factor Xa				Bioorg Med Chem Lett 13: 369-73 (2003) BindingDB Entry DOI: 10.7270/Q2BG2NC3
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM1690 (Cyclic Cyanoguanidine deriv. 8f | [4R-(4a,5a,6B,7B...) Show SMILES [#6]-[#6](-[#6])-[#6]-[#6]-[#7]1-[#6@H](-[#6]-c2ccccc2)-[#6@H](-[#8])-[#6@@H](-[#8])-[#6@@H](-[#6]-c2ccccc2)-[#7](-[#6]-[#6]-[#6](-[#6])-[#6])\[#6]-1=[#7]\C#N |r| Show InChI InChI=1S/C30H42N4O2/c1-22(2)15-17-33-26(19-24-11-7-5-8-12-24)28(35)29(36)27(20-25-13-9-6-10-14-25)34(18-16-23(3)4)30(33)32-21-31/h5-14,22-23,26-29,35-36H,15-20H2,1-4H3/t26-,27-,28+,29+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.80	-50.0	n/a	n/a	n/a	n/a	n/a	5.5	37
The DuPont Merck Pharmaceutical Company					Assay Description Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...				J Med Chem 41: 1446-55 (1998) Article DOI: 10.1021/jm970524i BindingDB Entry DOI: 10.7270/Q2K935QM
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50123036 (1-(3-Amino-4-chloro-phenyl)-1H-tetrazole-5-carboxy...) Show SMILES Nc1cc(ccc1Cl)-n1nnnc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O Show InChI InChI=1S/C20H16ClN7O3S/c21-16-10-9-14(11-17(16)22)28-19(25-26-27-28)20(29)24-13-7-5-12(6-8-13)15-3-1-2-4-18(15)32(23,30)31/h1-11H,22H2,(H,24,29)(H2,23,30,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	5.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. Curated by ChEMBL					Assay Description Inhibition of human purified factor Xa				Bioorg Med Chem Lett 13: 369-73 (2003) BindingDB Entry DOI: 10.7270/Q2BG2NC3
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM1694 (Cyclic Cyanoguanidine deriv. 8j | [4R-(4a,5a,6B,7B...) Show SMILES [#8]-[#6@@H]-1-[#6@@H](-[#8])-[#6@@H](-[#6]-c2ccccc2)-[#7](-[#6]-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2)\[#6](=[#7]/C#N)-[#7](-[#6]-[#6]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2)-[#6@@H]-1-[#6]-c1ccccc1 |r| Show InChI InChI=1S/C34H46N4O2/c35-25-36-34-37(23-28-17-9-3-10-18-28)30(21-26-13-5-1-6-14-26)32(39)33(40)31(22-27-15-7-2-8-16-27)38(34)24-29-19-11-4-12-20-29/h1-2,5-8,13-16,28-33,39-40H,3-4,9-12,17-24H2/t30-,31-,32+,33+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	5.70	-48.9	n/a	n/a	n/a	n/a	n/a	5.5	37
The DuPont Merck Pharmaceutical Company					Assay Description Inhibition of HIV protease was measured by assay of the cleavage of a fluorescent peptide substrate. The fluorescent product (2-aminobenzoyl-Ala-Thr-...				J Med Chem 41: 1446-55 (1998) Article DOI: 10.1021/jm970524i BindingDB Entry DOI: 10.7270/Q2K935QM
					More data for this Ligand-Target Pair

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