BDBM50131112 CHEMBL410280::Cyclic peptide analogue

SMILES: CC(C)[C@H](NC(=O)[C@H]1CC(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2cnc[nH]2)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N2CCC[C@@H]2C(=O)N1)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(O)=O

InChI Key: InChIKey=SZYWECAKPHGGKT-TVRPLFNJSA-N

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 = 50131112   

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
ITGA5/ITGB1 (Homo sapiens (Human))	BDBM50131112 (CHEMBL410280 | Cyclic peptide analogue) Show SMILES CC(C)[C@H](NC(=O)[C@H]1CC(=O)NCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2cnc[nH]2)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N2CCC[C@@H]2C(=O)N1)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(O)=O Show InChI InChI=1S/C75H109N25O26/c1-33(2)58(70(121)98-59(36(5)102)69(120)85-29-54(107)89-42(14-9-17-80-75(77)78)61(112)83-28-55(108)91-47(24-57(110)111)65(116)95-48(31-101)73(124)100-19-11-15-49(100)67(118)88-35(4)74(125)126)97-66(117)46-23-52(105)82-27-53(106)90-45(22-51(76)104)64(115)92-43(20-38-25-81-41-13-8-7-12-40(38)41)63(114)93-44(21-39-26-79-32-86-39)62(113)84-30-56(109)96-60(37(6)103)71(122)87-34(3)72(123)99-18-10-16-50(99)68(119)94-46/h7-8,12-13,25-26,32-37,42-50,58-60,81,101-103H,9-11,14-24,27-31H2,1-6H3,(H2,76,104)(H,79,86)(H,82,105)(H,83,112)(H,84,113)(H,85,120)(H,87,122)(H,88,118)(H,89,107)(H,90,106)(H,91,108)(H,92,115)(H,93,114)(H,94,119)(H,95,116)(H,96,109)(H,97,117)(H,98,121)(H,110,111)(H,125,126)(H4,77,78,80)/t34-,35-,36+,37+,42-,43-,44+,45+,46+,47-,48-,49+,50+,58-,59-,60+/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.90E+5	n/a	n/a	n/a	n/a	n/a	n/a
Kyowa Hakko Kogyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of mouse melanoma B16-F10 cell adhesion to fibronectin				Bioorg Med Chem Lett 13: 2583-6 (2003) BindingDB Entry DOI: 10.7270/Q2KK9B5J
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