Compile Data Set for Download or QSAR

Found 178 hits with Last Name = 'seitz' and Initial = 'w'   

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
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50122205 ((R)-4-{4-[3-(1H-Benzoimidazol-2-ylamino)-propylami...) Show SMILES Cc1cn(C[C@@H](CC(O)=O)NC(=O)OCc2ccccc2)c(=O)nc1NCCCNc1nc2ccccc2[nH]1 Show InChI InChI=1S/C27H31N7O5/c1-18-15-34(16-20(14-23(35)36)30-27(38)39-17-19-8-3-2-4-9-19)26(37)33-24(18)28-12-7-13-29-25-31-21-10-5-6-11-22(21)32-25/h2-6,8-11,15,20H,7,12-14,16-17H2,1H3,(H,30,38)(H,35,36)(H,28,33,37)(H2,29,31,32)/t20-/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
BASF AG Curated by ChEMBL					Assay Description Inhibitory concentration against alphaV-beta3 integrin using vitronectin ELISA assay.				Bioorg Med Chem Lett 13: 165-9 (2002) BindingDB Entry DOI: 10.7270/Q2ZC826N
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50122205 ((R)-4-{4-[3-(1H-Benzoimidazol-2-ylamino)-propylami...) Show SMILES Cc1cn(C[C@@H](CC(O)=O)NC(=O)OCc2ccccc2)c(=O)nc1NCCCNc1nc2ccccc2[nH]1 Show InChI InChI=1S/C27H31N7O5/c1-18-15-34(16-20(14-23(35)36)30-27(38)39-17-19-8-3-2-4-9-19)26(37)33-24(18)28-12-7-13-29-25-31-21-10-5-6-11-22(21)32-25/h2-6,8-11,15,20H,7,12-14,16-17H2,1H3,(H,30,38)(H,35,36)(H,28,33,37)(H2,29,31,32)/t20-/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
BASF AG Curated by ChEMBL					Assay Description Inhibitory concentration against alphaV-beta3 integrin using vitronectin ELISA assay.				Bioorg Med Chem Lett 13: 165-9 (2002) BindingDB Entry DOI: 10.7270/Q2ZC826N
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50372236 (CHEMBL256672) Show SMILES OC(=O)CC1OC(=O)N(CC(=O)NCC2CCC(CC2)Nc2nc3ccccc3[nH]2)c2ccccc12 |w:4.3,(-6.87,-40.24,;-6.83,-38.7,;-8.15,-37.9,;-5.48,-37.96,;-5.45,-36.42,;-4.1,-35.65,;-4.09,-34.1,;-2.76,-33.33,;-5.43,-33.32,;-5.44,-31.78,;-4.11,-31,;-4.13,-29.46,;-2.78,-31.76,;-1.46,-30.97,;-.11,-31.71,;-.09,-33.25,;1.25,-34,;2.57,-33.21,;2.55,-31.67,;1.2,-30.92,;3.92,-33.97,;3.94,-35.51,;2.69,-36.45,;3.19,-37.89,;2.44,-39.23,;3.22,-40.55,;4.76,-40.54,;5.52,-39.19,;4.73,-37.87,;5.2,-36.4,;-6.78,-34.09,;-8.12,-33.33,;-9.44,-34.1,;-9.45,-35.64,;-8.11,-36.41,;-6.78,-35.65,)| Show InChI InChI=1S/C26H29N5O5/c32-23(15-31-21-8-4-1-5-18(21)22(13-24(33)34)36-26(31)35)27-14-16-9-11-17(12-10-16)28-25-29-19-6-2-3-7-20(19)30-25/h1-8,16-17,22H,9-15H2,(H,27,32)(H,33,34)(H2,28,29,30)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
BASF AG Curated by ChEMBL					Assay Description Displacement of vitronectin from integrin alphavbeta3 receptor				Bioorg Med Chem Lett 18: 527-31 (2008) Article DOI: 10.1016/j.bmcl.2007.11.089 BindingDB Entry DOI: 10.7270/Q2CJ8F90
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50114263 (((R)-2-{(S)-2-[(5-Carbamimidoyl-thiophen-2-ylmethy...) Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)s1 |c:12| Show InChI InChI=1S/C22H31N5O4S/c23-20(24)18-9-8-15(32-18)12-26-21(30)17-7-4-10-27(17)22(31)16(25-13-19(28)29)11-14-5-2-1-3-6-14/h4,7-9,14,16-17,25H,1-3,5-6,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t16-,17+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.980	n/a	n/a	n/a	n/a	n/a	n/a
Abbott GmbH& Co. KG Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 16: 2641-7 (2006) Article DOI: 10.1016/j.bmcl.2006.02.040 BindingDB Entry DOI: 10.7270/Q2MC90T5
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50122204 ((S)-3-{4-[4-(1H-Benzoimidazol-2-ylamino)-piperidin...) Show SMILES Cc1cn(C[C@H](NC(=O)OCc2ccccc2)C(O)=O)c(=O)nc1N1CCC(CC1)Nc1nc2ccccc2[nH]1 Show InChI InChI=1S/C28H31N7O5/c1-18-15-35(16-23(25(36)37)32-28(39)40-17-19-7-3-2-4-8-19)27(38)33-24(18)34-13-11-20(12-14-34)29-26-30-21-9-5-6-10-22(21)31-26/h2-10,15,20,23H,11-14,16-17H2,1H3,(H,32,39)(H,36,37)(H2,29,30,31)/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
BASF AG Curated by ChEMBL					Assay Description Inhibitory concentration against alphaV-beta3 integrin using vitronectin ELISA assay.				Bioorg Med Chem Lett 13: 165-9 (2002) BindingDB Entry DOI: 10.7270/Q2ZC826N
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50182198 (((R)-2-{(S)-2-[(5-carbamimidoyl-thiophen-2-ylmethy...) Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)s1 Show InChI InChI=1S/C22H33N5O4S/c23-20(24)18-9-8-15(32-18)12-26-21(30)17-7-4-10-27(17)22(31)16(25-13-19(28)29)11-14-5-2-1-3-6-14/h8-9,14,16-17,25H,1-7,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t16-,17+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Abbott GmbH& Co. KG Curated by ChEMBL					Assay Description Inhibition of thrombin by chromogenic assay				Bioorg Med Chem Lett 16: 2648-53 (2006) Article DOI: 10.1016/j.bmcl.2006.01.046 BindingDB Entry DOI: 10.7270/Q2GM883V
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM50114263 (((R)-2-{(S)-2-[(5-Carbamimidoyl-thiophen-2-ylmethy...) Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)s1 |c:12| Show InChI InChI=1S/C22H31N5O4S/c23-20(24)18-9-8-15(32-18)12-26-21(30)17-7-4-10-27(17)22(31)16(25-13-19(28)29)11-14-5-2-1-3-6-14/h4,7-9,14,16-17,25H,1-3,5-6,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t16-,17+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Abbott GmbH& Co. KG Curated by ChEMBL					Assay Description Inhibition of thrombin by chromogenic assay				Bioorg Med Chem Lett 16: 2648-53 (2006) Article DOI: 10.1016/j.bmcl.2006.01.046 BindingDB Entry DOI: 10.7270/Q2GM883V
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50122219 ((R)-4-{4-[4-(1H-Benzoimidazol-2-ylamino)-piperidin...) Show SMILES Cc1cn(C[C@@H](CC(O)=O)NC(=O)OCc2ccccc2)c(=O)nc1N1CCC(CC1)Nc1nc2ccccc2[nH]1 Show InChI InChI=1S/C29H33N7O5/c1-19-16-36(17-22(15-25(37)38)31-29(40)41-18-20-7-3-2-4-8-20)28(39)34-26(19)35-13-11-21(12-14-35)30-27-32-23-9-5-6-10-24(23)33-27/h2-10,16,21-22H,11-15,17-18H2,1H3,(H,31,40)(H,37,38)(H2,30,32,33)/t22-/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
BASF AG Curated by ChEMBL					Assay Description Inhibitory concentration against alphaV-beta3 integrin using vitronectin ELISA assay.				Bioorg Med Chem Lett 13: 165-9 (2002) BindingDB Entry DOI: 10.7270/Q2ZC826N
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50182201 (((R)-2-{(S)-2-[(6-carbamimidoyl-pyridin-3-ylmethyl...) Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cn1 |c:12| Show InChI InChI=1S/C23H32N6O4/c24-21(25)17-9-8-16(12-26-17)13-28-22(32)19-7-4-10-29(19)23(33)18(27-14-20(30)31)11-15-5-2-1-3-6-15/h4,7-9,12,15,18-19,27H,1-3,5-6,10-11,13-14H2,(H3,24,25)(H,28,32)(H,30,31)/t18-,19+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Abbott GmbH& Co. KG Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 16: 2641-7 (2006) Article DOI: 10.1016/j.bmcl.2006.02.040 BindingDB Entry DOI: 10.7270/Q2MC90T5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM50183865 (((R)-2-{(S)-2-[(4-carbamimidoyl-furan-2-ylmethyl)-...) Show SMILES NC(=N)c1coc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)c1 |c:12| Show InChI InChI=1S/C22H31N5O5/c23-20(24)15-10-16(32-13-15)11-26-21(30)18-7-4-8-27(18)22(31)17(25-12-19(28)29)9-14-5-2-1-3-6-14/h4,7,10,13-14,17-18,25H,1-3,5-6,8-9,11-12H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Abbott GmbH& Co. KG Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 16: 2641-7 (2006) Article DOI: 10.1016/j.bmcl.2006.02.040 BindingDB Entry DOI: 10.7270/Q2MC90T5
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50122192 ((S)-3-(4-{4-[(1H-Benzoimidazol-2-ylamino)-methyl]-...) Show SMILES OC(=O)[C@H](Cn1cc(CCc2ccccc2)c(nc1=O)N1CCC(CNc2nc3ccccc3[nH]2)CC1)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C36H39N7O5/c44-33(45)31(40-36(47)48-24-27-11-5-2-6-12-27)23-43-22-28(16-15-25-9-3-1-4-10-25)32(41-35(43)46)42-19-17-26(18-20-42)21-37-34-38-29-13-7-8-14-30(29)39-34/h1-14,22,26,31H,15-21,23-24H2,(H,40,47)(H,44,45)(H2,37,38,39)/t31-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
BASF AG Curated by ChEMBL					Assay Description Inhibition of alphaIIb-beta3 integrin binding to fibrinogen in ELISA				Bioorg Med Chem Lett 13: 165-9 (2002) BindingDB Entry DOI: 10.7270/Q2ZC826N
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50122198 ((S)-3-(4-{4-[(1H-Benzoimidazol-2-ylamino)-methyl]-...) Show SMILES Cc1cn(C[C@H](NC(=O)OCc2ccccc2)C(O)=O)c(=O)nc1N1CCC(CNc2nc3ccccc3[nH]2)CC1 Show InChI InChI=1S/C29H33N7O5/c1-19-16-36(17-24(26(37)38)33-29(40)41-18-21-7-3-2-4-8-21)28(39)34-25(19)35-13-11-20(12-14-35)15-30-27-31-22-9-5-6-10-23(22)32-27/h2-10,16,20,24H,11-15,17-18H2,1H3,(H,33,40)(H,37,38)(H2,30,31,32)/t24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
BASF AG Curated by ChEMBL					Assay Description Inhibitory concentration against alphaV-beta3 integrin using vitronectin ELISA assay.				Bioorg Med Chem Lett 13: 165-9 (2002) BindingDB Entry DOI: 10.7270/Q2ZC826N
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50183877 (((R)-2-{(S)-2-[(4-carbamimidoyl-thiazol-2-ylmethyl...) Show SMILES NC(=N)c1csc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)n1 |c:12| Show InChI InChI=1S/C21H30N6O4S/c22-19(23)15-12-32-17(26-15)10-25-20(30)16-7-4-8-27(16)21(31)14(24-11-18(28)29)9-13-5-2-1-3-6-13/h4,7,12-14,16,24H,1-3,5-6,8-11H2,(H3,22,23)(H,25,30)(H,28,29)/t14-,16+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Abbott GmbH& Co. KG Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 16: 2641-7 (2006) Article DOI: 10.1016/j.bmcl.2006.02.040 BindingDB Entry DOI: 10.7270/Q2MC90T5
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50122227 ((S)-3-(4-{4-[(1H-Benzoimidazol-2-ylamino)-methyl]-...) Show SMILES CCCc1cn(C[C@H](NC(=O)OCc2ccccc2)C(O)=O)c(=O)nc1N1CCC(CNc2nc3ccccc3[nH]2)CC1 Show InChI InChI=1S/C31H37N7O5/c1-2-8-23-18-38(19-26(28(39)40)35-31(42)43-20-22-9-4-3-5-10-22)30(41)36-27(23)37-15-13-21(14-16-37)17-32-29-33-24-11-6-7-12-25(24)34-29/h3-7,9-12,18,21,26H,2,8,13-17,19-20H2,1H3,(H,35,42)(H,39,40)(H2,32,33,34)/t26-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
BASF AG Curated by ChEMBL					Assay Description Inhibitory concentration against alphaV-beta3 integrin using vitronectin ELISA assay.				Bioorg Med Chem Lett 13: 165-9 (2002) BindingDB Entry DOI: 10.7270/Q2ZC826N
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50122195 ((S)-3-(4-{4-[(1H-Benzoimidazol-2-ylamino)-methyl]-...) Show SMILES OC(=O)[C@H](Cn1cc(Cc2ccccc2)c(nc1=O)N1CCC(CNc2nc3ccccc3[nH]2)CC1)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C35H37N7O5/c43-32(44)30(39-35(46)47-23-26-11-5-2-6-12-26)22-42-21-27(19-24-9-3-1-4-10-24)31(40-34(42)45)41-17-15-25(16-18-41)20-36-33-37-28-13-7-8-14-29(28)38-33/h1-14,21,25,30H,15-20,22-23H2,(H,39,46)(H,43,44)(H2,36,37,38)/t30-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
BASF AG Curated by ChEMBL					Assay Description Inhibitory concentration against alphaV-beta3 integrin using vitronectin ELISA assay.				Bioorg Med Chem Lett 13: 165-9 (2002) BindingDB Entry DOI: 10.7270/Q2ZC826N
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50411639 (CHEMBL269950) Show SMILES OC(=O)CC1CCC(=O)N(CC(=O)NCC2CCC(CC2)Nc2nc3ccccc3[nH]2)c2ccccc12 |(-8.27,-5.11,;-8.23,-3.57,;-9.55,-2.77,;-6.88,-2.84,;-6.84,-1.3,;-5.32,-.95,;-4.64,.46,;-5.32,1.87,;-4.36,3.07,;-6.84,2.21,;-7.57,3.57,;-6.76,4.88,;-7.49,6.23,;-5.22,4.84,;-4.42,6.15,;-2.89,6.13,;-2.15,4.77,;-.62,4.74,;.19,6.05,;-.56,7.4,;-2.1,7.44,;1.73,6.02,;2.47,4.67,;1.81,3.25,;2.92,2.21,;2.88,.67,;4.2,-.13,;5.55,.61,;5.59,2.15,;4.27,2.95,;4,4.47,;-8.06,1.24,;-9.4,2,;-10.73,1.23,;-10.73,-.32,;-9.4,-1.09,;-8.07,-.32,)| Show InChI InChI=1S/C28H33N5O4/c34-25(17-33-24-8-4-1-5-21(24)19(15-27(36)37)11-14-26(33)35)29-16-18-9-12-20(13-10-18)30-28-31-22-6-2-3-7-23(22)32-28/h1-8,18-20H,9-17H2,(H,29,34)(H,36,37)(H2,30,31,32)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
BASF AG Curated by ChEMBL					Assay Description Displacement of vitronectin from integrin alphavbeta3 receptor				Bioorg Med Chem Lett 18: 527-31 (2008) Article DOI: 10.1016/j.bmcl.2007.11.089 BindingDB Entry DOI: 10.7270/Q2CJ8F90
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50109298 (CHEMBL344162 | [5-({[4-(1H-Benzoimidazol-2-ylamino...) Show SMILES OC(=O)CC1c2ccccc2N(CC(=O)NC[C@H]2CC[C@@H](CC2)Nc2nc3ccccc3[nH]2)C(=O)c2ccccc12 |wU:17.17,wD:20.24,(19.74,-8.77,;18.62,-7.7,;18.97,-6.19,;17.14,-8.16,;16.02,-7.1,;14.64,-7.62,;14.64,-9.14,;13.31,-9.91,;11.99,-9.14,;11.99,-7.61,;13.31,-6.87,;13.03,-5.37,;11.54,-5,;10.45,-6.1,;10.87,-7.57,;8.95,-5.7,;8.17,-4.36,;6.63,-4.39,;5.88,-5.72,;4.33,-5.72,;3.54,-4.41,;4.31,-3.08,;5.85,-3.05,;1.99,-4.41,;.49,-4.01,;-.7,-3.05,;-1.99,-3.89,;-3.47,-3.5,;-4.57,-4.57,;-4.17,-6.07,;-2.67,-6.47,;-1.58,-5.37,;-.05,-5.44,;14.1,-4.18,;13.3,-2.84,;15.63,-4.29,;16.3,-2.91,;17.83,-2.79,;18.71,-4.08,;18.03,-5.46,;16.49,-5.58,)| Show InChI InChI=1S/C32H33N5O4/c38-29(33-18-20-13-15-21(16-14-20)34-32-35-26-10-4-5-11-27(26)36-32)19-37-28-12-6-3-8-23(28)25(17-30(39)40)22-7-1-2-9-24(22)31(37)41/h1-12,20-21,25H,13-19H2,(H,33,38)(H,39,40)(H2,34,35,36)/t20-,21-,25?	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Knoll GmbH Curated by ChEMBL					Assay Description Affinity against alpha V-beta3 integrin via competitive ELISA using vitronectin as natural ligand				Bioorg Med Chem Lett 12: 441-6 (2002) BindingDB Entry DOI: 10.7270/Q2RV0N0X
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50182194 (CHEMBL206418 | {(R)-2-[(S)-2-(4-carbamimidoyl-benz...) Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cc1 |c:12| Show InChI InChI=1S/C24H33N5O4/c25-22(26)18-10-8-17(9-11-18)14-28-23(32)20-7-4-12-29(20)24(33)19(27-15-21(30)31)13-16-5-2-1-3-6-16/h4,7-11,16,19-20,27H,1-3,5-6,12-15H2,(H3,25,26)(H,28,32)(H,30,31)/t19-,20+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Abbott GmbH& Co. KG Curated by ChEMBL					Assay Description Inhibition of thrombin by chromogenic assay				Bioorg Med Chem Lett 16: 2648-53 (2006) Article DOI: 10.1016/j.bmcl.2006.01.046 BindingDB Entry DOI: 10.7270/Q2GM883V
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50182196 (((R)-2-{(S)-5-[(6-carbamimidoyl-pyridin-3-ylmethyl...) Show SMILES NC(=N)c1ccc(CNC(=O)C2=[N+](NCC2)C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cn1 |t:11| Show InChI InChI=1S/C22H31N7O4/c23-20(24)16-7-6-15(11-25-16)12-27-21(32)18-8-9-28-29(18)22(33)17(26-13-19(30)31)10-14-4-2-1-3-5-14/h6-7,11,14,17,26H,1-5,8-10,12-13H2,(H5-,23,24,27,28,30,31,32)/p+1/t17-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Abbott GmbH& Co. KG Curated by ChEMBL					Assay Description Inhibition of thrombin by chromogenic assay				Bioorg Med Chem Lett 16: 2648-53 (2006) Article DOI: 10.1016/j.bmcl.2006.01.046 BindingDB Entry DOI: 10.7270/Q2GM883V
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50182194 (CHEMBL206418 | {(R)-2-[(S)-2-(4-carbamimidoyl-benz...) Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cc1 |c:12| Show InChI InChI=1S/C24H33N5O4/c25-22(26)18-10-8-17(9-11-18)14-28-23(32)20-7-4-12-29(20)24(33)19(27-15-21(30)31)13-16-5-2-1-3-6-16/h4,7-11,16,19-20,27H,1-3,5-6,12-15H2,(H3,25,26)(H,28,32)(H,30,31)/t19-,20+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Abbott GmbH& Co. KG Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 16: 2641-7 (2006) Article DOI: 10.1016/j.bmcl.2006.02.040 BindingDB Entry DOI: 10.7270/Q2MC90T5
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50182201 (((R)-2-{(S)-2-[(6-carbamimidoyl-pyridin-3-ylmethyl...) Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cn1 |c:12| Show InChI InChI=1S/C23H32N6O4/c24-21(25)17-9-8-16(12-26-17)13-28-22(32)19-7-4-10-29(19)23(33)18(27-14-20(30)31)11-15-5-2-1-3-6-15/h4,7-9,12,15,18-19,27H,1-3,5-6,10-11,13-14H2,(H3,24,25)(H,28,32)(H,30,31)/t18-,19+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Abbott GmbH& Co. KG Curated by ChEMBL					Assay Description Inhibition of thrombin by chromogenic assay				Bioorg Med Chem Lett 16: 2648-53 (2006) Article DOI: 10.1016/j.bmcl.2006.01.046 BindingDB Entry DOI: 10.7270/Q2GM883V
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM50183868 (((R)-2-{(S)-2-[(5-carbamimidoyl-4-methyl-thiophen-...) Show SMILES Cc1cc(CNC(=O)[C@@H]2C=CCN2C(=O)C(CC2CCCCC2)NCC(O)=O)sc1C(N)=N |c:9| Show InChI InChI=1S/C23H33N5O4S/c1-14-10-16(33-20(14)21(24)25)12-27-22(31)18-8-5-9-28(18)23(32)17(26-13-19(29)30)11-15-6-3-2-4-7-15/h5,8,10,15,17-18,26H,2-4,6-7,9,11-13H2,1H3,(H3,24,25)(H,27,31)(H,29,30)/t17?,18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Abbott GmbH& Co. KG Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 16: 2641-7 (2006) Article DOI: 10.1016/j.bmcl.2006.02.040 BindingDB Entry DOI: 10.7270/Q2MC90T5
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50183870 (((R)-2-{(S)-2-[(4-carbamimidoyl-3-chloro-thiophen-...) Show SMILES NC(=N)c1csc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)c1Cl |c:12| Show InChI InChI=1S/C22H30ClN5O4S/c23-19-14(20(24)25)12-33-17(19)10-27-21(31)16-7-4-8-28(16)22(32)15(26-11-18(29)30)9-13-5-2-1-3-6-13/h4,7,12-13,15-16,26H,1-3,5-6,8-11H2,(H3,24,25)(H,27,31)(H,29,30)/t15-,16+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
Abbott GmbH& Co. KG Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 16: 2641-7 (2006) Article DOI: 10.1016/j.bmcl.2006.02.040 BindingDB Entry DOI: 10.7270/Q2MC90T5
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50122225 ((S)-2-Benzyloxycarbonylamino-3-{5-methyl-2-oxo-4-[...) Show SMILES Cc1cn(C[C@H](NC(=O)OCc2ccccc2)C(O)=O)c(=O)nc1N1CCC(CNc2ccccn2)CC1 Show InChI InChI=1S/C27H32N6O5/c1-19-16-33(17-22(25(34)35)30-27(37)38-18-21-7-3-2-4-8-21)26(36)31-24(19)32-13-10-20(11-14-32)15-29-23-9-5-6-12-28-23/h2-9,12,16,20,22H,10-11,13-15,17-18H2,1H3,(H,28,29)(H,30,37)(H,34,35)/t22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
BASF AG Curated by ChEMBL					Assay Description Inhibitory concentration against alphaV-beta3 integrin using vitronectin ELISA assay.				Bioorg Med Chem Lett 13: 165-9 (2002) BindingDB Entry DOI: 10.7270/Q2ZC826N
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50183879 (((R)-2-{(S)-2-[(4-carbamimidoyl-thiophen-2-ylmethy...) Show SMILES NC(=N)c1csc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)c1 |c:12| Show InChI InChI=1S/C22H31N5O4S/c23-20(24)15-10-16(32-13-15)11-26-21(30)18-7-4-8-27(18)22(31)17(25-12-19(28)29)9-14-5-2-1-3-6-14/h4,7,10,13-14,17-18,25H,1-3,5-6,8-9,11-12H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.70	n/a	n/a	n/a	n/a	n/a	n/a
Abbott GmbH& Co. KG Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 16: 2641-7 (2006) Article DOI: 10.1016/j.bmcl.2006.02.040 BindingDB Entry DOI: 10.7270/Q2MC90T5
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50182189 (CHEMBL207187 | {(R)-2-[(S)-2-(4-carbamimidoyl-benz...) Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cc1 Show InChI InChI=1S/C24H35N5O4/c25-22(26)18-10-8-17(9-11-18)14-28-23(32)20-7-4-12-29(20)24(33)19(27-15-21(30)31)13-16-5-2-1-3-6-16/h8-11,16,19-20,27H,1-7,12-15H2,(H3,25,26)(H,28,32)(H,30,31)/t19-,20+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.70	n/a	n/a	n/a	n/a	n/a	n/a
Abbott GmbH& Co. KG Curated by ChEMBL					Assay Description Inhibition of thrombin by chromogenic assay				Bioorg Med Chem Lett 16: 2648-53 (2006) Article DOI: 10.1016/j.bmcl.2006.01.046 BindingDB Entry DOI: 10.7270/Q2GM883V
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50122222 ((R)-3-Benzyloxycarbonylamino-4-{4-[3-(1H-imidazol-...) Show SMILES Cc1cn(C[C@@H](CC(O)=O)NC(=O)OCc2ccccc2)c(=O)nc1NCCCc1ncc[nH]1 Show InChI InChI=1S/C23H28N6O5/c1-16-13-29(22(32)28-21(16)26-9-5-8-19-24-10-11-25-19)14-18(12-20(30)31)27-23(33)34-15-17-6-3-2-4-7-17/h2-4,6-7,10-11,13,18H,5,8-9,12,14-15H2,1H3,(H,24,25)(H,27,33)(H,30,31)(H,26,28,32)/t18-/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
BASF AG Curated by ChEMBL					Assay Description Inhibitory concentration against alphaV-beta3 integrin using vitronectin ELISA assay.				Bioorg Med Chem Lett 13: 165-9 (2002) BindingDB Entry DOI: 10.7270/Q2ZC826N
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50182210 (((R)-2-{(S)-2-[(6-carbamimidoyl-pyridin-3-ylmethyl...) Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cn1 Show InChI InChI=1S/C23H34N6O4/c24-21(25)17-9-8-16(12-26-17)13-28-22(32)19-7-4-10-29(19)23(33)18(27-14-20(30)31)11-15-5-2-1-3-6-15/h8-9,12,15,18-19,27H,1-7,10-11,13-14H2,(H3,24,25)(H,28,32)(H,30,31)/t18-,19+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	n/a
Abbott GmbH& Co. KG Curated by ChEMBL					Assay Description Inhibition of thrombin by chromogenic assay				Bioorg Med Chem Lett 16: 2648-53 (2006) Article DOI: 10.1016/j.bmcl.2006.01.046 BindingDB Entry DOI: 10.7270/Q2GM883V
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50182197 (((R)-2-{(S)-5-[(6-carbamimidoyl-pyridin-3-ylmethyl...) Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCNN2C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cn1 Show InChI InChI=1S/C22H33N7O4/c23-20(24)16-7-6-15(11-25-16)12-27-21(32)18-8-9-28-29(18)22(33)17(26-13-19(30)31)10-14-4-2-1-3-5-14/h6-7,11,14,17-18,26,28H,1-5,8-10,12-13H2,(H3,23,24)(H,27,32)(H,30,31)/t17-,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.40	n/a	n/a	n/a	n/a	n/a	n/a
Abbott GmbH& Co. KG Curated by ChEMBL					Assay Description Inhibition of thrombin by chromogenic assay				Bioorg Med Chem Lett 16: 2648-53 (2006) Article DOI: 10.1016/j.bmcl.2006.01.046 BindingDB Entry DOI: 10.7270/Q2GM883V
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50122216 ((R)-3-Benzyloxycarbonylamino-4-{4-[2-(1H-imidazol-...) Show SMILES Cc1cn(C[C@@H](CC(O)=O)NC(=O)OCc2ccccc2)c(=O)nc1NCCC(=O)Nc1ncc[nH]1 Show InChI InChI=1S/C23H27N7O6/c1-15-12-30(22(34)29-20(15)24-8-7-18(31)28-21-25-9-10-26-21)13-17(11-19(32)33)27-23(35)36-14-16-5-3-2-4-6-16/h2-6,9-10,12,17H,7-8,11,13-14H2,1H3,(H,27,35)(H,32,33)(H,24,29,34)(H2,25,26,28,31)/t17-/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.60	n/a	n/a	n/a	n/a	n/a	n/a
BASF AG Curated by ChEMBL					Assay Description Inhibitory concentration against alphaV-beta3 integrin using vitronectin ELISA assay.				Bioorg Med Chem Lett 13: 165-9 (2002) BindingDB Entry DOI: 10.7270/Q2ZC826N
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50122228 ((S)-2-Benzyloxycarbonylamino-3-(4-{[2-(3-benzyl-ur...) Show SMILES Cc1cn(C[C@H](NC(=O)OCc2ccccc2)C(O)=O)c(=O)nc1NCc1csc(NC(=O)NCc2ccccc2)n1 Show InChI InChI=1S/C28H29N7O6S/c1-18-14-35(15-22(24(36)37)32-28(40)41-16-20-10-6-3-7-11-20)27(39)33-23(18)29-13-21-17-42-26(31-21)34-25(38)30-12-19-8-4-2-5-9-19/h2-11,14,17,22H,12-13,15-16H2,1H3,(H,32,40)(H,36,37)(H,29,33,39)(H2,30,31,34,38)/t22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	4.20	n/a	n/a	n/a	n/a	n/a	n/a
BASF AG Curated by ChEMBL					Assay Description Inhibitory concentration against alphaV-beta3 integrin using vitronectin ELISA assay.				Bioorg Med Chem Lett 13: 165-9 (2002) BindingDB Entry DOI: 10.7270/Q2ZC826N
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50372237 (CHEMBL256673) Show SMILES OC(=O)CC1OC(=O)N(CC(=O)NCc2ccc(Nc3nc4ccccc4[nH]3)cc2)c2ccccc12 |w:4.3| Show InChI InChI=1S/C26H23N5O5/c32-23(15-31-21-8-4-1-5-18(21)22(13-24(33)34)36-26(31)35)27-14-16-9-11-17(12-10-16)28-25-29-19-6-2-3-7-20(19)30-25/h1-12,22H,13-15H2,(H,27,32)(H,33,34)(H2,28,29,30)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.20	n/a	n/a	n/a	n/a	n/a	n/a
BASF AG Curated by ChEMBL					Assay Description Displacement of vitronectin from integrin alphavbeta3 receptor				Bioorg Med Chem Lett 18: 527-31 (2008) Article DOI: 10.1016/j.bmcl.2007.11.089 BindingDB Entry DOI: 10.7270/Q2CJ8F90
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50183872 (((R)-2-{(S)-2-[(5-carbamimidoyl-4-chloro-thiophen-...) Show SMILES NC(=N)c1sc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cc1Cl |c:11| Show InChI InChI=1S/C22H30ClN5O4S/c23-15-10-14(33-19(15)20(24)25)11-27-21(31)17-7-4-8-28(17)22(32)16(26-12-18(29)30)9-13-5-2-1-3-6-13/h4,7,10,13,16-17,26H,1-3,5-6,8-9,11-12H2,(H3,24,25)(H,27,31)(H,29,30)/t16-,17+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.30	n/a	n/a	n/a	n/a	n/a	n/a
Abbott GmbH& Co. KG Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 16: 2641-7 (2006) Article DOI: 10.1016/j.bmcl.2006.02.040 BindingDB Entry DOI: 10.7270/Q2MC90T5
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50411638 (CHEMBL404371) Show SMILES OC(=O)CC1CCC(=O)N(CC(=O)NCc2ccc(Nc3nc4ccccc4[nH]3)cc2)c2ccccc12 Show InChI InChI=1S/C28H27N5O4/c34-25(17-33-24-8-4-1-5-21(24)19(15-27(36)37)11-14-26(33)35)29-16-18-9-12-20(13-10-18)30-28-31-22-6-2-3-7-23(22)32-28/h1-10,12-13,19H,11,14-17H2,(H,29,34)(H,36,37)(H2,30,31,32)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.40	n/a	n/a	n/a	n/a	n/a	n/a
BASF AG Curated by ChEMBL					Assay Description Displacement of vitronectin from integrin alphavbeta3 receptor				Bioorg Med Chem Lett 18: 527-31 (2008) Article DOI: 10.1016/j.bmcl.2007.11.089 BindingDB Entry DOI: 10.7270/Q2CJ8F90
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50129034 (((R)-2-{(S)-2-[(5-Carbamimidoyl-1H-pyrrol-2-ylmeth...) Show SMILES Cn1c(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)ccc1C(N)=N |c:8| Show InChI InChI=1S/C23H34N6O4/c1-28-16(9-10-18(28)21(24)25)13-27-22(32)19-8-5-11-29(19)23(33)17(26-14-20(30)31)12-15-6-3-2-4-7-15/h5,8-10,15,17,19,26H,2-4,6-7,11-14H2,1H3,(H3,24,25)(H,27,32)(H,30,31)/t17-,19+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	6.20	n/a	n/a	n/a	n/a	n/a	n/a
BASF AG Curated by ChEMBL					Assay Description In vitro inhibitory activity against thrombin				Bioorg Med Chem Lett 13: 2029-33 (2003) BindingDB Entry DOI: 10.7270/Q22F7P0N
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50129034 (((R)-2-{(S)-2-[(5-Carbamimidoyl-1H-pyrrol-2-ylmeth...) Show SMILES Cn1c(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)ccc1C(N)=N |c:8| Show InChI InChI=1S/C23H34N6O4/c1-28-16(9-10-18(28)21(24)25)13-27-22(32)19-8-5-11-29(19)23(33)17(26-14-20(30)31)12-15-6-3-2-4-7-15/h5,8-10,15,17,19,26H,2-4,6-7,11-14H2,1H3,(H3,24,25)(H,27,32)(H,30,31)/t17-,19+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.20	n/a	n/a	n/a	n/a	n/a	n/a
Abbott GmbH& Co. KG Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 16: 2641-7 (2006) Article DOI: 10.1016/j.bmcl.2006.02.040 BindingDB Entry DOI: 10.7270/Q2MC90T5
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50183880 (((R)-2-{(S)-2-[(5-carbamimidoyl-thiophen-3-ylmethy...) Show SMILES NC(=N)c1cc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cs1 |c:11| Show InChI InChI=1S/C22H31N5O4S/c23-20(24)18-10-15(13-32-18)11-26-21(30)17-7-4-8-27(17)22(31)16(25-12-19(28)29)9-14-5-2-1-3-6-14/h4,7,10,13-14,16-17,25H,1-3,5-6,8-9,11-12H2,(H3,23,24)(H,26,30)(H,28,29)/t16-,17+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.40	n/a	n/a	n/a	n/a	n/a	n/a
Abbott GmbH& Co. KG Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 16: 2641-7 (2006) Article DOI: 10.1016/j.bmcl.2006.02.040 BindingDB Entry DOI: 10.7270/Q2MC90T5
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50109296 ((5-{[4-(1H-Benzoimidazol-2-ylamino)-benzylcarbamoy...) Show SMILES OC(=O)CC1c2ccccc2N(CC(=O)NCc2ccc(Nc3nc4ccccc4[nH]3)cc2)C(=O)c2ccccc12 Show InChI InChI=1S/C32H27N5O4/c38-29(33-18-20-13-15-21(16-14-20)34-32-35-26-10-4-5-11-27(26)36-32)19-37-28-12-6-3-8-23(28)25(17-30(39)40)22-7-1-2-9-24(22)31(37)41/h1-16,25H,17-19H2,(H,33,38)(H,39,40)(H2,34,35,36)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Knoll GmbH Curated by ChEMBL					Assay Description Affinity against alpha V-beta3 integrin via competitive ELISA using vitronectin as natural ligand				Bioorg Med Chem Lett 12: 441-6 (2002) BindingDB Entry DOI: 10.7270/Q2RV0N0X
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50109296 ((5-{[4-(1H-Benzoimidazol-2-ylamino)-benzylcarbamoy...) Show SMILES OC(=O)CC1c2ccccc2N(CC(=O)NCc2ccc(Nc3nc4ccccc4[nH]3)cc2)C(=O)c2ccccc12 Show InChI InChI=1S/C32H27N5O4/c38-29(33-18-20-13-15-21(16-14-20)34-32-35-26-10-4-5-11-27(26)36-32)19-37-28-12-6-3-8-23(28)25(17-30(39)40)22-7-1-2-9-24(22)31(37)41/h1-16,25H,17-19H2,(H,33,38)(H,39,40)(H2,34,35,36)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	7.30	n/a	n/a	n/a	n/a	n/a	n/a
Knoll GmbH Curated by ChEMBL					Assay Description Affinity against alpha V-beta3 integrin via competitive ELISA using vitronectin as natural ligand				Bioorg Med Chem Lett 12: 441-6 (2002) BindingDB Entry DOI: 10.7270/Q2RV0N0X
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50411637 (CHEMBL255952) Show SMILES OC(=O)CC1CC(=O)N(CC(=O)NCC2CCC(CC2)Nc2nc3ccccc3[nH]2)c2ccccc12 |(-6.71,-16.1,;-6.67,-14.56,;-7.98,-13.76,;-5.32,-13.82,;-5.28,-12.28,;-3.93,-11.51,;-3.93,-9.96,;-2.59,-9.19,;-5.27,-9.18,;-5.28,-7.64,;-3.95,-6.86,;-3.96,-5.32,;-2.61,-7.62,;-1.29,-6.82,;.05,-7.57,;.07,-9.11,;1.41,-9.86,;2.73,-9.07,;2.71,-7.53,;1.36,-6.78,;4.08,-9.82,;4.1,-11.36,;2.86,-12.31,;3.36,-13.75,;2.6,-15.09,;3.39,-16.41,;4.92,-16.39,;5.68,-15.05,;4.89,-13.73,;5.36,-12.26,;-6.61,-9.95,;-7.95,-9.18,;-9.28,-9.96,;-9.28,-11.5,;-7.95,-12.27,;-6.62,-11.5,)| Show InChI InChI=1S/C27H31N5O4/c33-24(16-32-23-8-4-1-5-20(23)18(13-25(32)34)14-26(35)36)28-15-17-9-11-19(12-10-17)29-27-30-21-6-2-3-7-22(21)31-27/h1-8,17-19H,9-16H2,(H,28,33)(H,35,36)(H2,29,30,31)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.40	n/a	n/a	n/a	n/a	n/a	n/a
BASF AG Curated by ChEMBL					Assay Description Displacement of vitronectin from integrin alphavbeta3 receptor				Bioorg Med Chem Lett 18: 527-31 (2008) Article DOI: 10.1016/j.bmcl.2007.11.089 BindingDB Entry DOI: 10.7270/Q2CJ8F90
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50122218 ((S)-3-{4-[4-(1H-Benzoimidazol-2-yl)-piperidin-1-yl...) Show SMILES Cc1cn(C[C@H](NC(=O)OCc2ccccc2)C(O)=O)c(=O)nc1N1CCC(CC1)c1nc2ccccc2[nH]1 Show InChI InChI=1S/C28H30N6O5/c1-18-15-34(16-23(26(35)36)31-28(38)39-17-19-7-3-2-4-8-19)27(37)32-25(18)33-13-11-20(12-14-33)24-29-21-9-5-6-10-22(21)30-24/h2-10,15,20,23H,11-14,16-17H2,1H3,(H,29,30)(H,31,38)(H,35,36)/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	9.40	n/a	n/a	n/a	n/a	n/a	n/a
BASF AG Curated by ChEMBL					Assay Description Inhibitory concentration against alphaV-beta3 integrin using vitronectin ELISA assay.				Bioorg Med Chem Lett 13: 165-9 (2002) BindingDB Entry DOI: 10.7270/Q2ZC826N
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50183878 (((R)-2-{(S)-2-[(4-carbamimidoyl-3-methyl-thiophen-...) Show SMILES Cc1c(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)scc1C(N)=N |c:8| Show InChI InChI=1S/C23H33N5O4S/c1-14-16(21(24)25)13-33-19(14)11-27-22(31)18-8-5-9-28(18)23(32)17(26-12-20(29)30)10-15-6-3-2-4-7-15/h5,8,13,15,17-18,26H,2-4,6-7,9-12H2,1H3,(H3,24,25)(H,27,31)(H,29,30)/t17-,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.90	n/a	n/a	n/a	n/a	n/a	n/a
Abbott GmbH& Co. KG Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 16: 2641-7 (2006) Article DOI: 10.1016/j.bmcl.2006.02.040 BindingDB Entry DOI: 10.7270/Q2MC90T5
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50411631 (CHEMBL258325) Show SMILES OC(=O)Cc1cc(=O)n(CC(=O)NCC2CCC(CC2)Nc2nc3ccccc3[nH]2)c2ccccc12 |(-7.84,-3.45,;-7.8,-1.91,;-9.12,-1.11,;-6.45,-1.17,;-6.42,.37,;-5.07,1.14,;-5.06,2.69,;-3.73,3.46,;-6.4,3.47,;-6.41,5.01,;-5.09,5.79,;-5.1,7.33,;-3.75,5.03,;-2.43,5.82,;-1.08,5.08,;-1.06,3.53,;.27,2.79,;1.6,3.57,;1.58,5.12,;.23,5.87,;2.94,2.82,;2.96,1.28,;1.72,.34,;2.22,-1.1,;1.46,-2.44,;2.25,-3.76,;3.79,-3.75,;4.54,-2.41,;3.76,-1.08,;4.23,.39,;-7.75,2.7,;-9.09,3.46,;-10.42,2.69,;-10.42,1.15,;-9.08,.38,;-7.75,1.14,)| Show InChI InChI=1S/C27H29N5O4/c33-24(16-32-23-8-4-1-5-20(23)18(13-25(32)34)14-26(35)36)28-15-17-9-11-19(12-10-17)29-27-30-21-6-2-3-7-22(21)31-27/h1-8,13,17,19H,9-12,14-16H2,(H,28,33)(H,35,36)(H2,29,30,31)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
BASF AG Curated by ChEMBL					Assay Description Displacement of vitronectin from integrin alphavbeta3 receptor				Bioorg Med Chem Lett 18: 527-31 (2008) Article DOI: 10.1016/j.bmcl.2007.11.089 BindingDB Entry DOI: 10.7270/Q2CJ8F90
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-5 (Homo sapiens (Human))	BDBM50122198 ((S)-3-(4-{4-[(1H-Benzoimidazol-2-ylamino)-methyl]-...) Show SMILES Cc1cn(C[C@H](NC(=O)OCc2ccccc2)C(O)=O)c(=O)nc1N1CCC(CNc2nc3ccccc3[nH]2)CC1 Show InChI InChI=1S/C29H33N7O5/c1-19-16-36(17-24(26(37)38)33-29(40)41-18-21-7-3-2-4-8-21)28(39)34-25(19)35-13-11-20(12-14-35)15-30-27-31-22-9-5-6-10-23(22)32-27/h2-10,16,20,24H,11-15,17-18H2,1H3,(H,33,40)(H,37,38)(H2,30,31,32)/t24-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
BASF AG Curated by ChEMBL					Assay Description Inhibitory concentration against alphaV-beta3 integrin using vitronectin ELISA assay.				Bioorg Med Chem Lett 13: 165-9 (2002) BindingDB Entry DOI: 10.7270/Q2ZC826N
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50122202 ((S)-2-Benzyloxycarbonylamino-3-{5-methyl-2-oxo-4-[...) Show SMILES Cc1cn(C[C@H](NC(=O)OCc2ccccc2)C(O)=O)c(=O)nc1N1CCC(CC1)Nc1ccccn1 Show InChI InChI=1S/C26H30N6O5/c1-18-15-32(16-21(24(33)34)29-26(36)37-17-19-7-3-2-4-8-19)25(35)30-23(18)31-13-10-20(11-14-31)28-22-9-5-6-12-27-22/h2-9,12,15,20-21H,10-11,13-14,16-17H2,1H3,(H,27,28)(H,29,36)(H,33,34)/t21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
BASF AG Curated by ChEMBL					Assay Description Inhibitory concentration against alphaV-beta3 integrin using vitronectin ELISA assay.				Bioorg Med Chem Lett 13: 165-9 (2002) BindingDB Entry DOI: 10.7270/Q2ZC826N
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50122220 ((R)-4-(4-{4-[2-(1H-Benzoimidazol-2-ylamino)-ethyl]...) Show SMILES Cc1cn(C[C@@H](CC(O)=O)NC(=O)OCc2ccccc2)c(=O)nc1N1CCC(CCNc2nc3ccccc3[nH]2)CC1 Show InChI InChI=1S/C31H37N7O5/c1-21-18-38(19-24(17-27(39)40)33-31(42)43-20-23-7-3-2-4-8-23)30(41)36-28(21)37-15-12-22(13-16-37)11-14-32-29-34-25-9-5-6-10-26(25)35-29/h2-10,18,22,24H,11-17,19-20H2,1H3,(H,33,42)(H,39,40)(H2,32,34,35)/t24-/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
BASF AG Curated by ChEMBL					Assay Description Inhibitory concentration against alphaV-beta3 integrin using vitronectin ELISA assay.				Bioorg Med Chem Lett 13: 165-9 (2002) BindingDB Entry DOI: 10.7270/Q2ZC826N
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50411627 (CHEMBL269961) Show SMILES OC(=O)CC1CCN(CC(=O)NCC2CCC(CC2)Nc2nc3ccccc3[nH]2)C(=O)c2ccccc12 |(-9.69,-32.66,;-8.91,-31.33,;-9.67,-29.99,;-7.37,-31.34,;-6.59,-30.01,;-5.02,-30.01,;-4.04,-28.79,;-4.37,-27.26,;-3.04,-26.48,;-1.71,-27.24,;-1.69,-28.78,;-.38,-26.45,;1.01,-27.12,;2.35,-26.36,;2.35,-24.82,;3.68,-24.06,;5.01,-24.83,;5.01,-26.37,;3.67,-27.14,;6.34,-24.06,;7.58,-24.99,;9.07,-24.54,;9.94,-25.79,;11.47,-25.97,;12.08,-27.38,;11.16,-28.62,;9.63,-28.44,;9.02,-27.02,;7.56,-26.54,;-5.79,-26.58,;-5.78,-25.04,;-7.21,-27.25,;-8.33,-26.21,;-9.8,-26.65,;-10.16,-28.16,;-9.04,-29.21,;-7.57,-28.77,)| Show InChI InChI=1S/C28H33N5O4/c34-25(17-33-14-13-19(15-26(35)36)21-5-1-2-6-22(21)27(33)37)29-16-18-9-11-20(12-10-18)30-28-31-23-7-3-4-8-24(23)32-28/h1-8,18-20H,9-17H2,(H,29,34)(H,35,36)(H2,30,31,32)	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
BASF AG Curated by ChEMBL					Assay Description Displacement of vitronectin from integrin alphavbeta3 receptor				Bioorg Med Chem Lett 18: 527-31 (2008) Article DOI: 10.1016/j.bmcl.2007.11.089 BindingDB Entry DOI: 10.7270/Q2CJ8F90
					More data for this Ligand-Target Pair
Serine protease 1 (Bos taurus (bovine))	BDBM29388 (Exanta | Melagatran | US11584714, Compound 999) Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(O)=O)C2CCCCC2)cc1 Show InChI InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
BASF AG Curated by ChEMBL					Assay Description In vitro inhibitory activity against trypsin				Bioorg Med Chem Lett 13: 2029-33 (2003) BindingDB Entry DOI: 10.7270/Q22F7P0N
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM50129033 (((R)-2-{(S)-2-[(5-Carbamimidoyl-1-methyl-1H-pyrrol...) Show SMILES Cn1cc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cc1C(N)=N |c:9| Show InChI InChI=1S/C23H34N6O4/c1-28-14-16(11-19(28)21(24)25)12-27-22(32)18-8-5-9-29(18)23(33)17(26-13-20(30)31)10-15-6-3-2-4-7-15/h5,8,11,14-15,17-18,26H,2-4,6-7,9-10,12-13H2,1H3,(H3,24,25)(H,27,32)(H,30,31)/t17-,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Abbott GmbH& Co. KG Curated by ChEMBL					Assay Description Inhibition of thrombin				Bioorg Med Chem Lett 16: 2641-7 (2006) Article DOI: 10.1016/j.bmcl.2006.02.040 BindingDB Entry DOI: 10.7270/Q2MC90T5
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50129033 (((R)-2-{(S)-2-[(5-Carbamimidoyl-1-methyl-1H-pyrrol...) Show SMILES Cn1cc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)cc1C(N)=N |c:9| Show InChI InChI=1S/C23H34N6O4/c1-28-14-16(11-19(28)21(24)25)12-27-22(32)18-8-5-9-29(18)23(33)17(26-13-20(30)31)10-15-6-3-2-4-7-15/h5,8,11,14-15,17-18,26H,2-4,6-7,9-10,12-13H2,1H3,(H3,24,25)(H,27,32)(H,30,31)/t17-,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
BASF AG Curated by ChEMBL					Assay Description In vitro inhibitory activity against thrombin				Bioorg Med Chem Lett 13: 2029-33 (2003) BindingDB Entry DOI: 10.7270/Q22F7P0N
					More data for this Ligand-Target Pair

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