BDBM50242332 CHEMBL4083770

SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O

InChI Key: InChIKey=QDZGFDPPYKKFMB-DWYUSWDISA-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 = 50242332   

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
GTPase KRas (Homo sapiens (Human))	BDBM50242332 (CHEMBL4083770) Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O |r| Show InChI InChI=1S/C106H180N44O25S2/c1-9-54(6)79-97(174)145-73(49-151)93(170)142-70(46-57-28-32-59(153)33-29-57)91(168)143-72(48-77(155)156)89(166)132-55(7)81(158)148-78(53(4)5)96(173)146-74(94(171)140-67(25-16-42-130-105(120)121)87(164)138-65(23-14-40-128-103(116)117)85(162)136-63(21-12-38-126-101(112)113)83(160)134-61(80(107)157)19-10-36-124-99(108)109)50-176-177-51-75(98(175)150-44-18-27-76(150)95(172)144-69(45-52(2)3)90(167)141-71(92(169)149-79)47-58-30-34-60(154)35-31-58)147-88(165)68(26-17-43-131-106(122)123)139-86(163)66(24-15-41-129-104(118)119)137-84(161)64(22-13-39-127-102(114)115)135-82(159)62(133-56(8)152)20-11-37-125-100(110)111/h28-35,52-55,61-76,78-79,151,153-154H,9-27,36-51H2,1-8H3,(H2,107,157)(H,132,166)(H,133,152)(H,134,160)(H,135,159)(H,136,162)(H,137,161)(H,138,164)(H,139,163)(H,140,171)(H,141,167)(H,142,170)(H,143,168)(H,144,172)(H,145,174)(H,146,173)(H,147,165)(H,148,158)(H,149,169)(H,155,156)(H4,108,109,124)(H4,110,111,125)(H4,112,113,126)(H4,114,115,127)(H4,116,117,128)(H4,118,119,129)(H4,120,121,130)(H4,122,123,131)/t54-,55-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,78-,79-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	216	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company, Ltd. Curated by ChEMBL					Assay Description Inhibition of biotinylated wild-type K-Ras (unknown origin) assessed as inhibition of human SOS1 (564 to 1049 residues)-mediated BODIPY-GDP-GTP excha...				Bioorg Med Chem Lett 27: 2757-2761 (2017) Article DOI: 10.1016/j.bmcl.2017.04.063 BindingDB Entry DOI: 10.7270/Q2FF3VSX
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