BDBM50184906 CHEMBL429568::cypate-[(RGD)4-NH2]2

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

InChI Key: InChIKey=ZQQKMIYGRGPTIR-LKERAZDISA-O

Data: 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 1 hit for monomerid = 50184906   

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))	BDBM50184906 (CHEMBL429568 | cypate-[(RGD)4-NH2]2) Show SMILES [#6]C1([#6])\[#6](=[#6]/[#6]=[#6]/[#6]=[#6]-[#6]=[#6]-[#6]2=[#7+](-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6](-[#8])=O)-[#6](-[#7])=O)-[#6](-[#8])=O)-c3ccc4ccccc4c3C2([#6])[#6])-[#7](-[#6]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@H](-[#6]-[#6](-[#8])=O)-[#6](-[#7])=O)-[#6](-[#8])=O)-c2ccc3ccccc3c12 |w:10.10,8.8,c:11| Show InChI InChI=1S/C136H200N52O42/c1-135(2)89(187(87-38-36-67-22-10-12-24-69(67)109(87)135)49-40-91(189)171-71(26-14-41-155-127(139)140)113(215)165-60-96(194)177-81(54-105(205)206)121(223)183-75(30-18-45-159-131(147)148)117(219)167-62-98(196)179-83(56-107(209)210)123(225)185-77(32-20-47-161-133(151)152)119(221)169-64-100(198)181-85(125(227)228)50-92(190)172-72(27-15-42-156-128(141)142)114(216)163-58-94(192)175-79(111(137)213)52-103(201)202)34-8-6-5-7-9-35-90-136(3,4)110-70-25-13-11-23-68(70)37-39-88(110)188(90)66-102(200)174-74(29-17-44-158-130(145)146)116(218)166-61-97(195)178-82(55-106(207)208)122(224)184-76(31-19-46-160-132(149)150)118(220)168-63-99(197)180-84(57-108(211)212)124(226)186-78(33-21-48-162-134(153)154)120(222)170-65-101(199)182-86(126(229)230)51-93(191)173-73(28-16-43-157-129(143)144)115(217)164-59-95(193)176-80(112(138)214)53-104(203)204/h5-13,22-25,34-39,71-86H,14-21,26-33,40-66H2,1-4H3,(H67-,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,189,190,191,192,193,194,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,224,225,226,227,228,229,230)/p+1/t71-,72-,73-,74-,75-,76-,77-,78-,79+,80+,81+,82+,83+,84+,85+,86+/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	79.6	n/a	n/a	n/a	n/a	n/a	n/a
Washington University Curated by ChEMBL					Assay Description Displacement of [125I]echistatin from AlphaV-beta-3 integrin receptor				J Med Chem 49: 2268-75 (2006) Article DOI: 10.1021/jm050947h BindingDB Entry DOI: 10.7270/Q24T6KK2
					More data for this Ligand-Target Pair