BDBM50217419 2S,3R,5S-3-(2-{1-(3,3-dimethyl-butyryl)-5-[(4-methoxy-pyridin-2-ylamino)-methyl]-pyrrolidin-3-yloxy}-acetylamino)-2-(2,4,6-trimethyl-benzoylamino)-propionic acid::CHEMBL390398

SMILES: COc1ccnc(NC[C@@H]2C[C@H](CN2C(=O)CC(C)(C)C)OCC(=O)NC[C@H](NC(=O)c2c(C)cc(C)cc2C)C(O)=O)c1

InChI Key: InChIKey=ZWFUXTUZVCZUMC-CAOCKLPOSA-N

Data: 4 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50217419   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
ITGAV/ITGB5 (Homo sapiens (Human))	BDBM50217419 (2S,3R,5S-3-(2-{1-(3,3-dimethyl-butyryl)-5-[(4-meth...) Show SMILES COc1ccnc(NC[C@@H]2C[C@H](CN2C(=O)CC(C)(C)C)OCC(=O)NC[C@H](NC(=O)c2c(C)cc(C)cc2C)C(O)=O)c1 Show InChI InChI=1S/C32H45N5O7/c1-19-10-20(2)29(21(3)11-19)30(40)36-25(31(41)42)16-35-27(38)18-44-24-12-22(37(17-24)28(39)14-32(4,5)6)15-34-26-13-23(43-7)8-9-33-26/h8-11,13,22,24-25H,12,14-18H2,1-7H3,(H,33,34)(H,35,38)(H,36,40)(H,41,42)/t22-,24+,25-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Jerini AG Curated by ChEMBL					Assay Description Inhibition of integrin alphaVbeta5 receptor by ELISA				J Med Chem 50: 3786-94 (2007) Article DOI: 10.1021/jm070002v BindingDB Entry DOI: 10.7270/Q2PG1RFZ
					More data for this Ligand-Target Pair
ITGAV/ITGB3 (Homo sapiens (Human))	BDBM50217419 (2S,3R,5S-3-(2-{1-(3,3-dimethyl-butyryl)-5-[(4-meth...) Show SMILES COc1ccnc(NC[C@@H]2C[C@H](CN2C(=O)CC(C)(C)C)OCC(=O)NC[C@H](NC(=O)c2c(C)cc(C)cc2C)C(O)=O)c1 Show InChI InChI=1S/C32H45N5O7/c1-19-10-20(2)29(21(3)11-19)30(40)36-25(31(41)42)16-35-27(38)18-44-24-12-22(37(17-24)28(39)14-32(4,5)6)15-34-26-13-23(43-7)8-9-33-26/h8-11,13,22,24-25H,12,14-18H2,1-7H3,(H,33,34)(H,35,38)(H,36,40)(H,41,42)/t22-,24+,25-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Jerini AG Curated by ChEMBL					Assay Description Inhibition of integrin alphaVbeta3 receptor by ELISA				J Med Chem 50: 3786-94 (2007) Article DOI: 10.1021/jm070002v BindingDB Entry DOI: 10.7270/Q2PG1RFZ
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50217419 (2S,3R,5S-3-(2-{1-(3,3-dimethyl-butyryl)-5-[(4-meth...) Show SMILES COc1ccnc(NC[C@@H]2C[C@H](CN2C(=O)CC(C)(C)C)OCC(=O)NC[C@H](NC(=O)c2c(C)cc(C)cc2C)C(O)=O)c1 Show InChI InChI=1S/C32H45N5O7/c1-19-10-20(2)29(21(3)11-19)30(40)36-25(31(41)42)16-35-27(38)18-44-24-12-22(37(17-24)28(39)14-32(4,5)6)15-34-26-13-23(43-7)8-9-33-26/h8-11,13,22,24-25H,12,14-18H2,1-7H3,(H,33,34)(H,35,38)(H,36,40)(H,41,42)/t22-,24+,25-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Jerini AG Curated by ChEMBL					Assay Description Inhibition of integrin alpha2bbeta3 receptor by ELISA				J Med Chem 50: 3786-94 (2007) Article DOI: 10.1021/jm070002v BindingDB Entry DOI: 10.7270/Q2PG1RFZ
					More data for this Ligand-Target Pair
ITGA5/ITGB1 (Homo sapiens (Human))	BDBM50217419 (2S,3R,5S-3-(2-{1-(3,3-dimethyl-butyryl)-5-[(4-meth...) Show SMILES COc1ccnc(NC[C@@H]2C[C@H](CN2C(=O)CC(C)(C)C)OCC(=O)NC[C@H](NC(=O)c2c(C)cc(C)cc2C)C(O)=O)c1 Show InChI InChI=1S/C32H45N5O7/c1-19-10-20(2)29(21(3)11-19)30(40)36-25(31(41)42)16-35-27(38)18-44-24-12-22(37(17-24)28(39)14-32(4,5)6)15-34-26-13-23(43-7)8-9-33-26/h8-11,13,22,24-25H,12,14-18H2,1-7H3,(H,33,34)(H,35,38)(H,36,40)(H,41,42)/t22-,24+,25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.550	n/a	n/a	n/a	n/a	n/a	n/a
Jerini AG Curated by ChEMBL					Assay Description Inhibition of integrin alpha5beta1 receptor by ELISA				J Med Chem 50: 3786-94 (2007) Article DOI: 10.1021/jm070002v BindingDB Entry DOI: 10.7270/Q2PG1RFZ
					More data for this Ligand-Target Pair