Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50029741   

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
Prothrombin (Homo sapiens (Human))	BDBM50287476 (1-((S)-3-{[(S)-1-((R)-2-Amino-3-cyclohexyl-propion...) Show SMILES N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)C[n+]1ccccc1 Show InChI InChI=1S/C26H41N7O3/c27-20(17-19-9-3-1-4-10-19)25(36)33-16-8-12-22(33)24(35)31-21(11-7-13-30-26(28)29)23(34)18-32-14-5-2-6-15-32/h2,5-6,14-15,19-22H,1,3-4,7-13,16-18,27H2,(H4-,28,29,30,31,35)/p+1/t20-,21+,22+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	0.190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was measured for the inhibition of alpha-human thrombin by amidolytic assay				Bioorg Med Chem Lett 6: 1677-1682 (1996) Article DOI: 10.1016/0960-894X(96)00291-0 BindingDB Entry DOI: 10.7270/Q2CF9Q2H
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50287477 ((S)-1-((R)-2-Amino-3-cyclohexyl-propionyl)-pyrroli...) Show SMILES N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)Cc1ccccc1 Show InChI InChI=1S/C27H42N6O3/c28-21(17-19-9-3-1-4-10-19)26(36)33-16-8-14-23(33)25(35)32-22(13-7-15-31-27(29)30)24(34)18-20-11-5-2-6-12-20/h2,5-6,11-12,19,21-23H,1,3-4,7-10,13-18,28H2,(H,32,35)(H4,29,30,31)/t21-,22+,23+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was measured for the inhibition of alpha-human thrombin by clotting test				Bioorg Med Chem Lett 6: 1677-1682 (1996) Article DOI: 10.1016/0960-894X(96)00291-0 BindingDB Entry DOI: 10.7270/Q2CF9Q2H
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50287475 (1-((S)-3-{[(S)-1-((R)-2-Acetylamino-3-cyclohexyl-p...) Show SMILES CC(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)C[n+]1ccccc1 Show InChI InChI=1S/C28H43N7O4/c1-20(36)32-23(18-21-10-4-2-5-11-21)27(39)35-17-9-13-24(35)26(38)33-22(12-8-14-31-28(29)30)25(37)19-34-15-6-3-7-16-34/h3,6-7,15-16,21-24H,2,4-5,8-14,17-19H2,1H3,(H5-,29,30,31,32,33,36,38)/p+1/t22-,23+,24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was measured for the inhibition of alpha-human thrombin by clotting test				Bioorg Med Chem Lett 6: 1677-1682 (1996) Article DOI: 10.1016/0960-894X(96)00291-0 BindingDB Entry DOI: 10.7270/Q2CF9Q2H
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50287480 ((S)-1-((R)-2-Amino-3-cyclohexyl-propionyl)-pyrroli...) Show SMILES CC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1 Show InChI InChI=1S/C21H38N6O3/c1-14(28)17(9-5-11-25-21(23)24)26-19(29)18-10-6-12-27(18)20(30)16(22)13-15-7-3-2-4-8-15/h15-18H,2-13,22H2,1H3,(H,26,29)(H4,23,24,25)/t16-,17+,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was measured for the inhibition of alpha-human thrombin by clotting test				Bioorg Med Chem Lett 6: 1677-1682 (1996) Article DOI: 10.1016/0960-894X(96)00291-0 BindingDB Entry DOI: 10.7270/Q2CF9Q2H
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50287479 ((S)-1-((R)-2-Acetylamino-3-cyclohexyl-propionyl)-p...) Show SMILES CC(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)Cc1ccccc1 Show InChI InChI=1S/C29H44N6O4/c1-20(36)33-24(18-21-10-4-2-5-11-21)28(39)35-17-9-15-25(35)27(38)34-23(14-8-16-32-29(30)31)26(37)19-22-12-6-3-7-13-22/h3,6-7,12-13,21,23-25H,2,4-5,8-11,14-19H2,1H3,(H,33,36)(H,34,38)(H4,30,31,32)/t23-,24+,25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	185	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was measured for the inhibition of alpha-human thrombin by clotting test				Bioorg Med Chem Lett 6: 1677-1682 (1996) Article DOI: 10.1016/0960-894X(96)00291-0 BindingDB Entry DOI: 10.7270/Q2CF9Q2H
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50287478 (1-((S)-3-{[(S)-1-((R)-2-Acetylamino-3-phenyl-propi...) Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)C[n+]1ccccc1 Show InChI InChI=1S/C28H37N7O4/c1-20(36)32-23(18-21-10-4-2-5-11-21)27(39)35-17-9-13-24(35)26(38)33-22(12-8-14-31-28(29)30)25(37)19-34-15-6-3-7-16-34/h2-7,10-11,15-16,22-24H,8-9,12-14,17-19H2,1H3,(H5-,29,30,31,32,33,36,38)/p+1/t22-,23+,24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article	310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was measured for the inhibition of alpha-human thrombin by clotting test				Bioorg Med Chem Lett 6: 1677-1682 (1996) Article DOI: 10.1016/0960-894X(96)00291-0 BindingDB Entry DOI: 10.7270/Q2CF9Q2H
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50287476 (1-((S)-3-{[(S)-1-((R)-2-Amino-3-cyclohexyl-propion...) Show SMILES N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)C[n+]1ccccc1 Show InChI InChI=1S/C26H41N7O3/c27-20(17-19-9-3-1-4-10-19)25(36)33-16-8-12-22(33)24(35)31-21(11-7-13-30-26(28)29)23(34)18-32-14-5-2-6-15-32/h2,5-6,14-15,19-22H,1,3-4,7-13,16-18,27H2,(H4-,28,29,30,31,35)/p+1/t20-,21+,22+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was measured for the inhibition of alpha-human thrombin by amidolytic assay				Bioorg Med Chem Lett 6: 1677-1682 (1996) Article DOI: 10.1016/0960-894X(96)00291-0 BindingDB Entry DOI: 10.7270/Q2CF9Q2H
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50287477 ((S)-1-((R)-2-Amino-3-cyclohexyl-propionyl)-pyrroli...) Show SMILES N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)Cc1ccccc1 Show InChI InChI=1S/C27H42N6O3/c28-21(17-19-9-3-1-4-10-19)26(36)33-16-8-14-23(33)25(35)32-22(13-7-15-31-27(29)30)24(34)18-20-11-5-2-6-12-20/h2,5-6,11-12,19,21-23H,1,3-4,7-10,13-18,28H2,(H,32,35)(H4,29,30,31)/t21-,22+,23+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	9.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was measured for the inhibition of alpha-human thrombin by amidolytic assay				Bioorg Med Chem Lett 6: 1677-1682 (1996) Article DOI: 10.1016/0960-894X(96)00291-0 BindingDB Entry DOI: 10.7270/Q2CF9Q2H
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50287475 (1-((S)-3-{[(S)-1-((R)-2-Acetylamino-3-cyclohexyl-p...) Show SMILES CC(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)C[n+]1ccccc1 Show InChI InChI=1S/C28H43N7O4/c1-20(36)32-23(18-21-10-4-2-5-11-21)27(39)35-17-9-13-24(35)26(38)33-22(12-8-14-31-28(29)30)25(37)19-34-15-6-3-7-16-34/h3,6-7,15-16,21-24H,2,4-5,8-14,17-19H2,1H3,(H5-,29,30,31,32,33,36,38)/p+1/t22-,23+,24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was measured for the inhibition of alpha-human thrombin by amidolytic assay				Bioorg Med Chem Lett 6: 1677-1682 (1996) Article DOI: 10.1016/0960-894X(96)00291-0 BindingDB Entry DOI: 10.7270/Q2CF9Q2H
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50287480 ((S)-1-((R)-2-Amino-3-cyclohexyl-propionyl)-pyrroli...) Show SMILES CC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1 Show InChI InChI=1S/C21H38N6O3/c1-14(28)17(9-5-11-25-21(23)24)26-19(29)18-10-6-12-27(18)20(30)16(22)13-15-7-3-2-4-8-15/h15-18H,2-13,22H2,1H3,(H,26,29)(H4,23,24,25)/t16-,17+,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	410	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was measured for the inhibition of alpha-human thrombin by clotting test				Bioorg Med Chem Lett 6: 1677-1682 (1996) Article DOI: 10.1016/0960-894X(96)00291-0 BindingDB Entry DOI: 10.7270/Q2CF9Q2H
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50287479 ((S)-1-((R)-2-Acetylamino-3-cyclohexyl-propionyl)-p...) Show SMILES CC(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)Cc1ccccc1 Show InChI InChI=1S/C29H44N6O4/c1-20(36)33-24(18-21-10-4-2-5-11-21)28(39)35-17-9-15-25(35)27(38)34-23(14-8-16-32-29(30)31)26(37)19-22-12-6-3-7-13-22/h3,6-7,12-13,21,23-25H,2,4-5,8-11,14-19H2,1H3,(H,33,36)(H,34,38)(H4,30,31,32)/t23-,24+,25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	630	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was measured for the inhibition of alpha-human thrombin by amidolytic assay				Bioorg Med Chem Lett 6: 1677-1682 (1996) Article DOI: 10.1016/0960-894X(96)00291-0 BindingDB Entry DOI: 10.7270/Q2CF9Q2H
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50287478 (1-((S)-3-{[(S)-1-((R)-2-Acetylamino-3-phenyl-propi...) Show SMILES CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)C[n+]1ccccc1 Show InChI InChI=1S/C28H37N7O4/c1-20(36)32-23(18-21-10-4-2-5-11-21)27(39)35-17-9-13-24(35)26(38)33-22(12-8-14-31-28(29)30)25(37)19-34-15-6-3-7-16-34/h2-7,10-11,15-16,22-24H,8-9,12-14,17-19H2,1H3,(H5-,29,30,31,32,33,36,38)/p+1/t22-,23+,24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article	n/a	n/a	2.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was measured for the inhibition of alpha-human thrombin by amidolytic assay				Bioorg Med Chem Lett 6: 1677-1682 (1996) Article DOI: 10.1016/0960-894X(96)00291-0 BindingDB Entry DOI: 10.7270/Q2CF9Q2H
					More data for this Ligand-Target Pair