BDBM50390490 CHEMBL2071603

SMILES: [#6]C1([#6])\[#6](=[#6]/[#6]=[#6]/[#6]=[#6]-[#6]=[#6]-[#6]2=[#7+](-[#6]-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H]-3-[#7]-[#6](=O)-[#6@@H](-[#6]-c4ccccc4)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6]-3=O)-c3ccc4ccccc4c3C2([#6])[#6])-[#7](-[#6]-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H]-2-[#7]-[#6](=O)-[#6@@H](-[#6]-c3ccccc3)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6]-2=O)-c2ccc3ccccc3c12

InChI Key: InChIKey=YXLLXCYQWYHDOI-VEVQCGDFSA-O

Data: 1 KI  1 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 2 hits for monomerid = 50390490   

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))	BDBM50390490 (CHEMBL2071603) Show SMILES [#6]C1([#6])\[#6](=[#6]/[#6]=[#6]/[#6]=[#6]-[#6]=[#6]-[#6]2=[#7+](-[#6]-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H]-3-[#7]-[#6](=O)-[#6@@H](-[#6]-c4ccccc4)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6]-3=O)-c3ccc4ccccc4c3C2([#6])[#6])-[#7](-[#6]-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H]-2-[#7]-[#6](=O)-[#6@@H](-[#6]-c3ccccc3)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6]-2=O)-c2ccc3ccccc3c12 |r,w:10.10,8.8,c:11| Show InChI InChI=1S/C95H118N20O16/c1-94(2)74(114(72-42-40-60-30-16-18-32-62(60)82(72)94)50-44-76(116)100-46-22-20-34-66-86(126)108-64(36-24-48-102-92(96)97)84(124)104-56-78(118)106-70(54-80(120)121)90(130)112-68(88(128)110-66)52-58-26-10-8-11-27-58)38-14-6-5-7-15-39-75-95(3,4)83-63-33-19-17-31-61(63)41-43-73(83)115(75)51-45-77(117)101-47-23-21-35-67-87(127)109-65(37-25-49-103-93(98)99)85(125)105-57-79(119)107-71(55-81(122)123)91(131)113-69(89(129)111-67)53-59-28-12-9-13-29-59/h5-19,26-33,38-43,64-71H,20-25,34-37,44-57H2,1-4H3,(H21-,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131)/p+1/t64-,65-,66-,67-,68+,69+,70-,71-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0430	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Washington University School of Medicine Curated by ChEMBL					Assay Description Displacement of [125I]-c(RGDyK) from human integrin alphavbeta3 after 16 hrs by scintillation counting				Bioorg Med Chem Lett 22: 5405-9 (2012) Article DOI: 10.1016/j.bmcl.2012.07.044 BindingDB Entry DOI: 10.7270/Q2H70GW4
					More data for this Ligand-Target Pair
ITGAV/ITGB3 (Homo sapiens (Human))	BDBM50390490 (CHEMBL2071603) Show SMILES [#6]C1([#6])\[#6](=[#6]/[#6]=[#6]/[#6]=[#6]-[#6]=[#6]-[#6]2=[#7+](-[#6]-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H]-3-[#7]-[#6](=O)-[#6@@H](-[#6]-c4ccccc4)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6]-3=O)-c3ccc4ccccc4c3C2([#6])[#6])-[#7](-[#6]-[#6]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6@@H]-2-[#7]-[#6](=O)-[#6@@H](-[#6]-c3ccccc3)-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6]-2=O)-c2ccc3ccccc3c12 |r,w:10.10,8.8,c:11| Show InChI InChI=1S/C95H118N20O16/c1-94(2)74(114(72-42-40-60-30-16-18-32-62(60)82(72)94)50-44-76(116)100-46-22-20-34-66-86(126)108-64(36-24-48-102-92(96)97)84(124)104-56-78(118)106-70(54-80(120)121)90(130)112-68(88(128)110-66)52-58-26-10-8-11-27-58)38-14-6-5-7-15-39-75-95(3,4)83-63-33-19-17-31-61(63)41-43-73(83)115(75)51-45-77(117)101-47-23-21-35-67-87(127)109-65(37-25-49-103-93(98)99)85(125)105-57-79(119)107-71(55-81(122)123)91(131)113-69(89(129)111-67)53-59-28-12-9-13-29-59/h5-19,26-33,38-43,64-71H,20-25,34-37,44-57H2,1-4H3,(H21-,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131)/p+1/t64-,65-,66-,67-,68+,69+,70-,71-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.281	n/a	n/a	n/a	n/a	n/a	n/a
Washington University School of Medicine Curated by ChEMBL					Assay Description Displacement of [125I]-c(RGDyK) from human integrin alphavbeta3 after 16 hrs by scintillation counting				Bioorg Med Chem Lett 22: 5405-9 (2012) Article DOI: 10.1016/j.bmcl.2012.07.044 BindingDB Entry DOI: 10.7270/Q2H70GW4
					More data for this Ligand-Target Pair