BDBM50240123 CHEMBL4085763

SMILES: CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCNC(=O)[C@@H](N)CO)C(N)=O

InChI Key: InChIKey=AXWUIQXZIUVDOS-QLGJVKOQSA-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 = 50240123   

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))	BDBM50240123 (CHEMBL4085763) Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCNC(=O)[C@@H](N)CO)C(N)=O |r| Show InChI InChI=1S/C106H194N40O33S/c1-51(2)45-71(96(172)127-53(4)84(160)142-80(57(8)152)101(177)131-61(82(114)158)23-14-18-39-121-85(161)59(110)48-147)140-92(168)68(31-33-74(112)154)136-88(164)63(25-12-16-37-108)134-90(166)66(28-20-41-123-105(117)118)138-98(174)73-30-22-43-146(73)103(179)54(5)129-87(163)62(24-11-15-36-107)130-77(157)47-125-76(156)46-126-99(175)78(55(6)150)143-97(173)72(50-149)141-91(167)64(26-13-17-38-109)135-89(165)65(27-19-40-122-104(115)116)132-83(159)52(3)128-100(176)79(56(7)151)144-95(171)69(32-34-75(113)155)137-93(169)70(35-44-180-10)139-102(178)81(58(9)153)145-94(170)67(29-21-42-124-106(119)120)133-86(162)60(111)49-148/h51-73,78-81,147-153H,11-50,107-111H2,1-10H3,(H2,112,154)(H2,113,155)(H2,114,158)(H,121,161)(H,125,156)(H,126,175)(H,127,172)(H,128,176)(H,129,163)(H,130,157)(H,131,177)(H,132,159)(H,133,162)(H,134,166)(H,135,165)(H,136,164)(H,137,169)(H,138,174)(H,139,178)(H,140,168)(H,141,167)(H,142,160)(H,143,173)(H,144,171)(H,145,170)(H4,115,116,122)(H4,117,118,123)(H4,119,120,124)/t52-,53-,54-,55+,56+,57+,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,78-,79-,80-,81-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	290	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Nagoya City University Curated by ChEMBL					Assay Description Inhibition of human LSD1 (172 to 833 residues) assessed as reduction in H2O2 production using H3K4me2 (1 to 20 residues) peptide as substrate preincu...				Bioorg Med Chem 25: 2617-2624 (2017) Article DOI: 10.1016/j.bmc.2017.03.016 BindingDB Entry DOI: 10.7270/Q2KH0QG1
					More data for this Ligand-Target Pair