BDBM50140250 CHEMBL3754073

SMILES: [H][C@@]12CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@]1([H])CSSC[C@]([H])(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@]([H])(NC(=O)[C@H](CCC(O)=O)NC2=O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CSSC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O

InChI Key: InChIKey=IDEHDJHJPGZWHY-RWWVPEPWSA-N

Data: 1 Kd

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 = 50140250   

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
E3 ubiquitin-protein ligase Mdm2 (Homo sapiens (Human))	BDBM50140250 (CHEMBL3754073) Show SMILES [H][C@@]12CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@]1([H])CSSC[C@]([H])(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@]([H])(NC(=O)[C@H](CCC(O)=O)NC2=O)[C@@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CSSC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O |r| Show InChI InChI=1S/C97H140N28O24S4/c1-48(2)34-65(85(138)112-62(27-29-75(100)128)83(136)114-64(79(102)132)39-55-42-105-47-108-55)117-92(145)72-44-151-150-43-58(99)80(133)115-70(40-76(101)129)90(143)123-71-45-152-153-46-73(93(146)118-67(37-53-23-25-56(127)26-24-53)87(140)119-69(38-54-41-107-59-19-11-10-18-57(54)59)89(142)110-61(82(135)121-72)21-14-32-106-97(103)104)122-86(139)66(35-49(3)4)116-88(141)68(36-52-16-8-7-9-17-52)120-95(148)78(51(6)126)124-84(137)63(28-30-77(130)131)113-94(147)74-22-15-33-125(74)96(149)50(5)109-81(134)60(111-91(71)144)20-12-13-31-98/h7-11,16-19,23-26,41-42,47-51,58,60-74,78,107,126-127H,12-15,20-22,27-40,43-46,98-99H2,1-6H3,(H2,100,128)(H2,101,129)(H2,102,132)(H,105,108)(H,109,134)(H,110,142)(H,111,144)(H,112,138)(H,113,147)(H,114,136)(H,115,133)(H,116,141)(H,117,145)(H,118,146)(H,119,140)(H,120,148)(H,121,135)(H,122,139)(H,123,143)(H,124,137)(H,130,131)(H4,103,104,106)/t50-,51+,58-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71?,72-,73?,74-,78-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	1.77E+4	n/a	n/a	n/a	n/a	n/a
Wroclaw University of Technology Curated by ChEMBL					Assay Description Binding affinity to MDM2 (unknown origin)				Bioorg Med Chem Lett 26: 707-13 (2016) BindingDB Entry DOI: 10.7270/Q2668G28
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