BDBM50392275 CHEMBL2153643

SMILES: [#6]-[#6]-c1c2-[#6]-n3c(cc4c(-[#6]-[#8]-[#6](=O)[C@]4([#8])[#6]-[#6])c3=O)-c2nc2ccc(-[#8]-[#6](=O)-[#7]-3-[#6]-[#6]-[#7](-[#6]-[#6]-3)-[#6](=O)-c3ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-4-[#6]-[#6]-[#7](-[#6]-[#6]-4)-c4cccc(c4)\[#7]=[#6]-4/[#7]-[#6]-[#6]-[#6]-[#7]-4)-[#6](-[#8])=O)cc3)cc12

InChI Key: InChIKey=YEGQGRLKVPOBBE-WCAAHISOSA-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 = 50392275   

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))	BDBM50392275 (CHEMBL2153643) Show SMILES [#6]-[#6]-c1c2-[#6]-n3c(cc4c(-[#6]-[#8]-[#6](=O)[C@]4([#8])[#6]-[#6])c3=O)-c2nc2ccc(-[#8]-[#6](=O)-[#7]-3-[#6]-[#6]-[#7](-[#6]-[#6]-3)-[#6](=O)-c3ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-4-[#6]-[#6]-[#7](-[#6]-[#6]-4)-c4cccc(c4)\[#7]=[#6]-4/[#7]-[#6]-[#6]-[#6]-[#7]-4)-[#6](-[#8])=O)cc3)cc12 |r| Show InChI InChI=1S/C55H60N10O12/c1-3-38-39-28-37(13-14-43(39)59-47-40(38)30-65-45(47)29-42-41(49(65)68)32-75-51(71)55(42,74)4-2)77-54(73)64-25-23-63(24-26-64)48(67)34-11-9-33(10-12-34)31-76-53(72)60-44(50(69)70)15-16-46(66)62-21-19-61(20-22-62)36-8-5-7-35(27-36)58-52-56-17-6-18-57-52/h5,7-14,27-29,44,74H,3-4,6,15-26,30-32H2,1-2H3,(H,60,72)(H,69,70)(H2,56,57,58)/t44-,55-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia 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
sigma-tau Industrie Farmaceutiche Riunite SpA Curated by ChEMBL					Assay Description Displacement of [125I]echistatin from integrin alpha5beta3 after 3 hrs by gamma counter				Bioorg Med Chem Lett 22: 6509-12 (2012) Article DOI: 10.1016/j.bmcl.2012.07.061 BindingDB Entry DOI: 10.7270/Q2GM88DW
					More data for this Ligand-Target Pair
ITGAV/ITGB3 (Homo sapiens (Human))	BDBM50392275 (CHEMBL2153643) Show SMILES [#6]-[#6]-c1c2-[#6]-n3c(cc4c(-[#6]-[#8]-[#6](=O)[C@]4([#8])[#6]-[#6])c3=O)-c2nc2ccc(-[#8]-[#6](=O)-[#7]-3-[#6]-[#6]-[#7](-[#6]-[#6]-3)-[#6](=O)-c3ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-4-[#6]-[#6]-[#7](-[#6]-[#6]-4)-c4cccc(c4)\[#7]=[#6]-4/[#7]-[#6]-[#6]-[#6]-[#7]-4)-[#6](-[#8])=O)cc3)cc12 |r| Show InChI InChI=1S/C55H60N10O12/c1-3-38-39-28-37(13-14-43(39)59-47-40(38)30-65-45(47)29-42-41(49(65)68)32-75-51(71)55(42,74)4-2)77-54(73)64-25-23-63(24-26-64)48(67)34-11-9-33(10-12-34)31-76-53(72)60-44(50(69)70)15-16-46(66)62-21-19-61(20-22-62)36-8-5-7-35(27-36)58-52-56-17-6-18-57-52/h5,7-14,27-29,44,74H,3-4,6,15-26,30-32H2,1-2H3,(H,60,72)(H,69,70)(H2,56,57,58)/t44-,55-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
sigma-tau Industrie Farmaceutiche Riunite SpA Curated by ChEMBL					Assay Description Inhibition of vitronectin binding to human alphaVbeta3 integrin expressed in PC3 cells				Bioorg Med Chem Lett 22: 6509-12 (2012) Article DOI: 10.1016/j.bmcl.2012.07.061 BindingDB Entry DOI: 10.7270/Q2GM88DW
					More data for this Ligand-Target Pair
ITGAV/ITGB3 (Homo sapiens (Human))	BDBM50392275 (CHEMBL2153643) Show SMILES [#6]-[#6]-c1c2-[#6]-n3c(cc4c(-[#6]-[#8]-[#6](=O)[C@]4([#8])[#6]-[#6])c3=O)-c2nc2ccc(-[#8]-[#6](=O)-[#7]-3-[#6]-[#6]-[#7](-[#6]-[#6]-3)-[#6](=O)-c3ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-4-[#6]-[#6]-[#7](-[#6]-[#6]-4)-c4cccc(c4)\[#7]=[#6]-4/[#7]-[#6]-[#6]-[#6]-[#7]-4)-[#6](-[#8])=O)cc3)cc12 |r| Show InChI InChI=1S/C55H60N10O12/c1-3-38-39-28-37(13-14-43(39)59-47-40(38)30-65-45(47)29-42-41(49(65)68)32-75-51(71)55(42,74)4-2)77-54(73)64-25-23-63(24-26-64)48(67)34-11-9-33(10-12-34)31-76-53(72)60-44(50(69)70)15-16-46(66)62-21-19-61(20-22-62)36-8-5-7-35(27-36)58-52-56-17-6-18-57-52/h5,7-14,27-29,44,74H,3-4,6,15-26,30-32H2,1-2H3,(H,60,72)(H,69,70)(H2,56,57,58)/t44-,55-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	89	n/a	n/a	n/a	n/a	n/a	n/a
sigma-tau Industrie Farmaceutiche Riunite SpA Curated by ChEMBL					Assay Description Inhibition of vitronectin binding to human alphaVbeta3 integrin over expressed in A2780 cells				Bioorg Med Chem Lett 22: 6509-12 (2012) Article DOI: 10.1016/j.bmcl.2012.07.061 BindingDB Entry DOI: 10.7270/Q2GM88DW
					More data for this Ligand-Target Pair
ITGAV/ITGB5 (Homo sapiens (Human))	BDBM50392275 (CHEMBL2153643) Show SMILES [#6]-[#6]-c1c2-[#6]-n3c(cc4c(-[#6]-[#8]-[#6](=O)[C@]4([#8])[#6]-[#6])c3=O)-c2nc2ccc(-[#8]-[#6](=O)-[#7]-3-[#6]-[#6]-[#7](-[#6]-[#6]-3)-[#6](=O)-c3ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-4-[#6]-[#6]-[#7](-[#6]-[#6]-4)-c4cccc(c4)\[#7]=[#6]-4/[#7]-[#6]-[#6]-[#6]-[#7]-4)-[#6](-[#8])=O)cc3)cc12 |r| Show InChI InChI=1S/C55H60N10O12/c1-3-38-39-28-37(13-14-43(39)59-47-40(38)30-65-45(47)29-42-41(49(65)68)32-75-51(71)55(42,74)4-2)77-54(73)64-25-23-63(24-26-64)48(67)34-11-9-33(10-12-34)31-76-53(72)60-44(50(69)70)15-16-46(66)62-21-19-61(20-22-62)36-8-5-7-35(27-36)58-52-56-17-6-18-57-52/h5,7-14,27-29,44,74H,3-4,6,15-26,30-32H2,1-2H3,(H,60,72)(H,69,70)(H2,56,57,58)/t44-,55-/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 Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
sigma-tau Industrie Farmaceutiche Riunite SpA Curated by ChEMBL					Assay Description Displacement of [125I]echistatin from integrin alpha5beta5 after 3 hrs by gamma counter				Bioorg Med Chem Lett 22: 6509-12 (2012) Article DOI: 10.1016/j.bmcl.2012.07.061 BindingDB Entry DOI: 10.7270/Q2GM88DW
					More data for this Ligand-Target Pair