BDBM50158883 CHEMBL3785964

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

InChI Key: InChIKey=CTVCBNWBAGMMPO-UAELITTMSA-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 = 50158883   

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))	BDBM50158883 (CHEMBL3785964) Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O |r| Show InChI InChI=1S/C106H182N36O25/c1-56(2)49-72(133-92(157)73(50-61-25-11-10-12-26-61)125-79(148)52-124-85(150)66(32-21-45-121-104(113)114)127-86(151)65-31-20-43-119-65)94(159)139-81(58(5)6)100(165)132-69(29-15-18-42-109)88(153)129-70(33-22-46-122-105(115)116)90(155)135-75(53-143)95(160)131-67(27-13-16-40-107)87(152)128-68(28-14-17-41-108)89(154)136-77(55-145)97(162)141-83(60(9)146)102(167)142-48-24-35-78(142)98(163)140-82(59(7)8)101(166)137-76(54-144)96(161)134-74(51-62-36-38-63(147)39-37-62)93(158)130-71(34-23-47-123-106(117)118)91(156)138-80(57(3)4)99(164)126-64(84(110)149)30-19-44-120-103(111)112/h10-12,25-26,36-39,56-60,64-78,80-83,119,143-147H,13-24,27-35,40-55,107-109H2,1-9H3,(H2,110,149)(H,124,150)(H,125,148)(H,126,164)(H,127,151)(H,128,152)(H,129,153)(H,130,158)(H,131,160)(H,132,165)(H,133,157)(H,134,161)(H,135,155)(H,136,154)(H,137,166)(H,138,156)(H,139,159)(H,140,163)(H,141,162)(H4,111,112,120)(H4,113,114,121)(H4,115,116,122)(H4,117,118,123)/t60-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,80+,81+,82+,83+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	240	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
					More data for this Ligand-Target Pair