Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-1'   

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-1/beta-1 (Homo sapiens (Human))	BDBM50446804 (CHEMBL3115061) Show SMILES OC(=O)[C@@H]1Cc2cn(C\C=C\COc3ccc(Cl)c(c3)C(=O)N1)cn2 |r,t:9| Show InChI InChI=1S/C17H16ClN3O4/c18-14-4-3-12-8-13(14)16(22)20-15(17(23)24)7-11-9-21(10-19-11)5-1-2-6-25-12/h1-4,8-10,15H,5-7H2,(H,20,22)(H,23,24)/b2-1+/t15-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi R&D Curated by ChEMBL					Assay Description Antagonist activity at integrin alpha1beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3...				ACS Med Chem Lett 5: 193-8 (2014) Article DOI: 10.1021/ml4004556 BindingDB Entry DOI: 10.7270/Q2P84DDF
					More data for this Ligand-Target Pair
Integrin alpha-10/beta-1 (Homo sapiens (Human))	BDBM50497716 (CHEMBL3319237) Show SMILES CC(C)(C)c1cc(Br)cc(c1)[C@H](CC(O)=O)NC(=O)CNC(=O)c1cc(O)cc(NC2=NCC(O)CN2)c1 |r,t:31| Show InChI InChI=1S/C26H32BrN5O6/c1-26(2,3)16-4-14(5-17(27)8-16)21(10-23(36)37)32-22(35)13-28-24(38)15-6-18(9-19(33)7-15)31-25-29-11-20(34)12-30-25/h4-9,20-21,33-34H,10-13H2,1-3H3,(H,28,38)(H,32,35)(H,36,37)(H2,29,30,31)/t21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Bradford Curated by ChEMBL					Assay Description Antagonist activity at alpha10beta1 integrin receptor (unknown origin) by cell-free ELISA				J Med Chem 57: 6301-15 (2014) Article DOI: 10.1021/jm5000547 BindingDB Entry DOI: 10.7270/Q2NS0XW8
					More data for this Ligand-Target Pair
Integrin alpha-1/beta-1 [T112H] (Homo sapiens (Human))	BDBM19063 ((2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-[(3,5-d...) Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](CNC(=O)NCc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C24H30N4O6S/c1-16-11-17(2)13-19(12-16)35(33,34)28-10-6-9-21(28)22(29)27-20(23(30)31)15-26-24(32)25-14-18-7-4-3-5-8-18/h3-5,7-8,11-13,20-21H,6,9-10,14-15H2,1-2H3,(H,27,29)(H,30,31)(H2,25,26,32)/t20-,21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania					Assay Description The ligand was immobilized on 96-well flat microtiter in PBS buffer solution overnight, and the wells were blocked with 1% BSA in HBSS buffer solutio...				J Med Chem 50: 5457-62 (2007) Article DOI: 10.1021/jm070252b BindingDB Entry DOI: 10.7270/Q2FN14GH
					More data for this Ligand-Target Pair
Integrin alpha-1/beta-1 [T112H] (Homo sapiens (Human))	BDBM19068 ((2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-(naphth...) Show SMILES OC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C26H28N4O6S/c31-24(29-22(25(32)33)17-28-26(34)27-16-18-7-2-1-3-8-18)23-11-6-14-30(23)37(35,36)21-13-12-19-9-4-5-10-20(19)15-21/h1-5,7-10,12-13,15,22-23H,6,11,14,16-17H2,(H,29,31)(H,32,33)(H2,27,28,34)/t22-,23-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania					Assay Description The ligand was immobilized on 96-well flat microtiter in PBS buffer solution overnight, and the wells were blocked with 1% BSA in HBSS buffer solutio...				J Med Chem 50: 5457-62 (2007) Article DOI: 10.1021/jm070252b BindingDB Entry DOI: 10.7270/Q2FN14GH
					More data for this Ligand-Target Pair
Integrin alpha-1/beta-1 [T112H] (Homo sapiens (Human))	BDBM19057 ((2S)-3-({[(4-aminophenyl)methyl]carbamoyl}amino)-2...) Show SMILES Nc1ccc(CNC(=O)NC[C@H](NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |r| Show InChI InChI=1S/C22H27N5O6S/c23-16-10-8-15(9-11-16)13-24-22(31)25-14-18(21(29)30)26-20(28)19-7-4-12-27(19)34(32,33)17-5-2-1-3-6-17/h1-3,5-6,8-11,18-19H,4,7,12-14,23H2,(H,26,28)(H,29,30)(H2,24,25,31)/t18-,19?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania					Assay Description The ligand was immobilized on 96-well flat microtiter in PBS buffer solution overnight, and the wells were blocked with 1% BSA in HBSS buffer solutio...				J Med Chem 50: 5457-62 (2007) Article DOI: 10.1021/jm070252b BindingDB Entry DOI: 10.7270/Q2FN14GH
					More data for this Ligand-Target Pair
Integrin alpha-1/beta-1 [T112H] (Homo sapiens (Human))	BDBM19053 ((2S)-2-{[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]f...) Show SMILES OC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)C1CCCN1S(=O)(=O)c1ccccc1 |r| Show InChI InChI=1S/C22H26N4O6S/c27-20(19-12-7-13-26(19)33(31,32)17-10-5-2-6-11-17)25-18(21(28)29)15-24-22(30)23-14-16-8-3-1-4-9-16/h1-6,8-11,18-19H,7,12-15H2,(H,25,27)(H,28,29)(H2,23,24,30)/t18-,19?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania					Assay Description The ligand was immobilized on 96-well flat microtiter in PBS buffer solution overnight, and the wells were blocked with 1% BSA in HBSS buffer solutio...				J Med Chem 50: 5457-62 (2007) Article DOI: 10.1021/jm070252b BindingDB Entry DOI: 10.7270/Q2FN14GH
					More data for this Ligand-Target Pair
Integrin alpha-1/beta-1 [T112H] (Homo sapiens (Human))	BDBM19066 ((2S)-3-[(benzylcarbamoyl)amino]-2-{[(2S)-1-[(3,5-d...) Show SMILES OC(=O)[C@H](CNC(=O)NCc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 |r| Show InChI InChI=1S/C22H24Cl2N4O6S/c23-15-9-16(24)11-17(10-15)35(33,34)28-8-4-7-19(28)20(29)27-18(21(30)31)13-26-22(32)25-12-14-5-2-1-3-6-14/h1-3,5-6,9-11,18-19H,4,7-8,12-13H2,(H,27,29)(H,30,31)(H2,25,26,32)/t18-,19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania					Assay Description The ligand was immobilized on 96-well flat microtiter in PBS buffer solution overnight, and the wells were blocked with 1% BSA in HBSS buffer solutio...				J Med Chem 50: 5457-62 (2007) Article DOI: 10.1021/jm070252b BindingDB Entry DOI: 10.7270/Q2FN14GH
					More data for this Ligand-Target Pair