BDBM50158882 CHEMBL3786209

SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(O)=O

InChI Key: InChIKey=IFBOJZGYDJWXEX-NVTBKHRPSA-N

Data: 1 KI

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 = 50158882   

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
Lysine-specific histone demethylase 1A (Homo sapiens (Human))	BDBM50158882 (CHEMBL3786209) Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(O)=O |r| Show InChI InChI=1S/C105H168N34O30/c1-54(2)45-66(127-87(153)67(46-56-19-6-5-7-20-56)129-93(159)73(52-141)133-86(152)61(25-14-40-119-104(113)114)121-83(149)59-23-12-38-117-59)91(157)136-82(55(3)4)98(164)123-62(26-15-41-120-105(115)116)85(151)125-64(22-9-11-37-107)100(166)138-43-17-29-77(138)97(163)135-74(53-142)94(160)132-71(50-81(147)148)101(167)139-44-18-28-76(139)96(162)130-69(48-79(109)145)89(155)122-60(24-13-39-118-103(111)112)84(150)124-63(21-8-10-36-106)99(165)137-42-16-27-75(137)95(161)131-70(49-80(110)146)90(156)128-68(47-57-30-32-58(143)33-31-57)88(154)134-72(51-140)92(158)126-65(102(168)169)34-35-78(108)144/h5-7,19-20,30-33,54-55,59-77,82,117,140-143H,8-18,21-29,34-53,106-107H2,1-4H3,(H2,108,144)(H2,109,145)(H2,110,146)(H,121,149)(H,122,155)(H,123,164)(H,124,150)(H,125,151)(H,126,158)(H,127,153)(H,128,156)(H,129,159)(H,130,162)(H,131,161)(H,132,160)(H,133,152)(H,134,154)(H,135,163)(H,136,157)(H,147,148)(H,168,169)(H4,111,112,118)(H4,113,114,119)(H4,115,116,120)/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,82-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	PubMed	210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Oxford Curated by ChEMBL					Assay Description Inhibition of human recombinant His-tagged KDM1A (171 to 836 residues) using H3K4me2 as substrate by peroxidase coupled enzyme assay				J Med Chem 59: 1308-29 (2016) BindingDB Entry DOI: 10.7270/Q2MP5559
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