BDBM50505781 CHEMBL4461668

SMILES: Cc1ccccc1NC(=O)N1[C@@H](CC1=O)C(O)=O

InChI Key: InChIKey=RAFNWGJYLZVXFV-VIFPVBQESA-N

Data: 3 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 19 hits for monomerid = 50505781   

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/ITGB3 (Homo sapiens (Human))	BDBM50505781 (CHEMBL4461668) Show SMILES Cc1ccccc1NC(=O)N1[C@@H](CC1=O)C(O)=O |r| Show InChI InChI=1S/C12H12N2O4/c1-7-4-2-3-5-8(7)13-12(18)14-9(11(16)17)6-10(14)15/h2-5,9H,6H2,1H3,(H,13,18)(H,16,17)/t9-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	352	n/a	n/a	n/a	n/a	n/a	n/a
University of Bologna Curated by ChEMBL					Assay Description Antagonist activity at alphaVbeta3 integrin receptor in human SK-MEL-24 cells assessed as reduction in fibronectin-induced cell adhesion pre-incubate...				J Med Chem 62: 10156-10166 (2019) Article DOI: 10.1021/acs.jmedchem.9b01000
					More data for this Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4 (Homo sapiens (Human))	BDBM50505781 (CHEMBL4461668) Show SMILES Cc1ccccc1NC(=O)N1[C@@H](CC1=O)C(O)=O |r| Show InChI InChI=1S/C12H12N2O4/c1-7-4-2-3-5-8(7)13-12(18)14-9(11(16)17)6-10(14)15/h2-5,9H,6H2,1H3,(H,13,18)(H,16,17)/t9-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
ITGA5/ITGB1 (Homo sapiens (Human))	BDBM50505781 (CHEMBL4461668) Show SMILES Cc1ccccc1NC(=O)N1[C@@H](CC1=O)C(O)=O |r| Show InChI InChI=1S/C12H12N2O4/c1-7-4-2-3-5-8(7)13-12(18)14-9(11(16)17)6-10(14)15/h2-5,9H,6H2,1H3,(H,13,18)(H,16,17)/t9-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	158	n/a	n/a	n/a	n/a	n/a	n/a
University of Bologna Curated by ChEMBL					Assay Description Antagonist activity at alpha5beta1 integrin receptor in human K562 cells assessed as reduction in fibronectin-induced cell adhesion pre-incubated for...				J Med Chem 62: 10156-10166 (2019) Article DOI: 10.1021/acs.jmedchem.9b01000
					More data for this Ligand-Target Pair
ITGA5/ITGB1 (Homo sapiens (Human))	BDBM50505781 (CHEMBL4461668) Show SMILES Cc1ccccc1NC(=O)N1[C@@H](CC1=O)C(O)=O |r| Show InChI InChI=1S/C12H12N2O4/c1-7-4-2-3-5-8(7)13-12(18)14-9(11(16)17)6-10(14)15/h2-5,9H,6H2,1H3,(H,13,18)(H,16,17)/t9-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	114	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
ITGAV/ITGB3 (Homo sapiens (Human))	BDBM50505781 (CHEMBL4461668) Show SMILES Cc1ccccc1NC(=O)N1[C@@H](CC1=O)C(O)=O |r| Show InChI InChI=1S/C12H12N2O4/c1-7-4-2-3-5-8(7)13-12(18)14-9(11(16)17)6-10(14)15/h2-5,9H,6H2,1H3,(H,13,18)(H,16,17)/t9-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	352	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
ITGAV/ITGB5 (Homo sapiens (Human))	BDBM50505781 (CHEMBL4461668) Show SMILES Cc1ccccc1NC(=O)N1[C@@H](CC1=O)C(O)=O |r| Show InChI InChI=1S/C12H12N2O4/c1-7-4-2-3-5-8(7)13-12(18)14-9(11(16)17)6-10(14)15/h2-5,9H,6H2,1H3,(H,13,18)(H,16,17)/t9-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
ITGAV/ITGB5 (Homo sapiens (Human))	BDBM50505781 (CHEMBL4461668) Show SMILES Cc1ccccc1NC(=O)N1[C@@H](CC1=O)C(O)=O |r| Show InChI InChI=1S/C12H12N2O4/c1-7-4-2-3-5-8(7)13-12(18)14-9(11(16)17)6-10(14)15/h2-5,9H,6H2,1H3,(H,13,18)(H,16,17)/t9-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
ITGAV/ITGB6 (Homo sapiens (Human))	BDBM50505781 (CHEMBL4461668) Show SMILES Cc1ccccc1NC(=O)N1[C@@H](CC1=O)C(O)=O |r| Show InChI InChI=1S/C12H12N2O4/c1-7-4-2-3-5-8(7)13-12(18)14-9(11(16)17)6-10(14)15/h2-5,9H,6H2,1H3,(H,13,18)(H,16,17)/t9-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
ITGAV/ITGB6 (Homo sapiens (Human))	BDBM50505781 (CHEMBL4461668) Show SMILES Cc1ccccc1NC(=O)N1[C@@H](CC1=O)C(O)=O |r| Show InChI InChI=1S/C12H12N2O4/c1-7-4-2-3-5-8(7)13-12(18)14-9(11(16)17)6-10(14)15/h2-5,9H,6H2,1H3,(H,13,18)(H,16,17)/t9-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
ITGA5/ITGB1 (Homo sapiens (Human))	BDBM50505781 (CHEMBL4461668) Show SMILES Cc1ccccc1NC(=O)N1[C@@H](CC1=O)C(O)=O |r| Show InChI InChI=1S/C12H12N2O4/c1-7-4-2-3-5-8(7)13-12(18)14-9(11(16)17)6-10(14)15/h2-5,9H,6H2,1H3,(H,13,18)(H,16,17)/t9-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	158	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50505781 (CHEMBL4461668) Show SMILES Cc1ccccc1NC(=O)N1[C@@H](CC1=O)C(O)=O |r| Show InChI InChI=1S/C12H12N2O4/c1-7-4-2-3-5-8(7)13-12(18)14-9(11(16)17)6-10(14)15/h2-5,9H,6H2,1H3,(H,13,18)(H,16,17)/t9-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50505781 (CHEMBL4461668) Show SMILES Cc1ccccc1NC(=O)N1[C@@H](CC1=O)C(O)=O |r| Show InChI InChI=1S/C12H12N2O4/c1-7-4-2-3-5-8(7)13-12(18)14-9(11(16)17)6-10(14)15/h2-5,9H,6H2,1H3,(H,13,18)(H,16,17)/t9-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4 (Homo sapiens (Human))	BDBM50505781 (CHEMBL4461668) Show SMILES Cc1ccccc1NC(=O)N1[C@@H](CC1=O)C(O)=O |r| Show InChI InChI=1S/C12H12N2O4/c1-7-4-2-3-5-8(7)13-12(18)14-9(11(16)17)6-10(14)15/h2-5,9H,6H2,1H3,(H,13,18)(H,16,17)/t9-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Integrin beta-2/Leukocyte adhesion glycoprotein LFA-1 alpha (Homo sapiens (Human))	BDBM50505781 (CHEMBL4461668) Show SMILES Cc1ccccc1NC(=O)N1[C@@H](CC1=O)C(O)=O |r| Show InChI InChI=1S/C12H12N2O4/c1-7-4-2-3-5-8(7)13-12(18)14-9(11(16)17)6-10(14)15/h2-5,9H,6H2,1H3,(H,13,18)(H,16,17)/t9-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Integrin beta-2/Leukocyte adhesion glycoprotein LFA-1 alpha (Homo sapiens (Human))	BDBM50505781 (CHEMBL4461668) Show SMILES Cc1ccccc1NC(=O)N1[C@@H](CC1=O)C(O)=O |r| Show InChI InChI=1S/C12H12N2O4/c1-7-4-2-3-5-8(7)13-12(18)14-9(11(16)17)6-10(14)15/h2-5,9H,6H2,1H3,(H,13,18)(H,16,17)/t9-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	>5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
ITGAV/ITGB3 (Homo sapiens (Human))	BDBM50505781 (CHEMBL4461668) Show SMILES Cc1ccccc1NC(=O)N1[C@@H](CC1=O)C(O)=O |r| Show InChI InChI=1S/C12H12N2O4/c1-7-4-2-3-5-8(7)13-12(18)14-9(11(16)17)6-10(14)15/h2-5,9H,6H2,1H3,(H,13,18)(H,16,17)/t9-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	285	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
ITGAV/ITGB5 (Homo sapiens (Human))	BDBM50505781 (CHEMBL4461668) Show SMILES Cc1ccccc1NC(=O)N1[C@@H](CC1=O)C(O)=O |r| Show InChI InChI=1S/C12H12N2O4/c1-7-4-2-3-5-8(7)13-12(18)14-9(11(16)17)6-10(14)15/h2-5,9H,6H2,1H3,(H,13,18)(H,16,17)/t9-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
ITGAV/ITGB6 (Homo sapiens (Human))	BDBM50505781 (CHEMBL4461668) Show SMILES Cc1ccccc1NC(=O)N1[C@@H](CC1=O)C(O)=O |r| Show InChI InChI=1S/C12H12N2O4/c1-7-4-2-3-5-8(7)13-12(18)14-9(11(16)17)6-10(14)15/h2-5,9H,6H2,1H3,(H,13,18)(H,16,17)/t9-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4 (Homo sapiens (Human))	BDBM50505781 (CHEMBL4461668) Show SMILES Cc1ccccc1NC(=O)N1[C@@H](CC1=O)C(O)=O |r| Show InChI InChI=1S/C12H12N2O4/c1-7-4-2-3-5-8(7)13-12(18)14-9(11(16)17)6-10(14)15/h2-5,9H,6H2,1H3,(H,13,18)(H,16,17)/t9-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
University of Bologna Curated by ChEMBL					Assay Description Antagonist activity at alpha4beta1 integrin receptor in human Jurkat E6.1 cells assessed as inhibition of VCAM1-induced cell adhesion pre-incubated f...				J Med Chem 62: 10156-10166 (2019) Article DOI: 10.1021/acs.jmedchem.9b01000
					More data for this Ligand-Target Pair