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BDBM50270477 CHEMBL4127210

SMILES: CNCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)N)[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)=O

InChI Key: InChIKey=WKQOZLPRRKXRCK-IJXLUJRRSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50270477   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Lysine-specific demethylase 5A


(Homo sapiens (Human))		BDBM50270477
PNG
(CHEMBL4127210)
Show SMILES CNCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)N)[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)=O |r|
Show InChI InChI=1S/C95H174N36O28/c1-47(2)43-64(85(151)116-51(6)92(158)159)126-82(148)62(31-33-67(100)136)122-77(143)56(24-12-16-36-97)120-80(146)60(28-20-40-110-94(104)105)124-87(153)66-30-22-42-131(66)91(157)50(5)115-76(142)55(23-11-15-35-96)117-70(139)45-112-69(138)44-113-88(154)71(52(7)133)128-86(152)65(46-132)127-81(147)57(25-13-17-37-98)121-79(145)59(27-19-39-109-93(102)103)119-75(141)49(4)114-89(155)72(53(8)134)129-84(150)63(32-34-68(101)137)123-78(144)58(26-14-18-38-108-10)125-90(156)73(54(9)135)130-83(149)61(118-74(140)48(3)99)29-21-41-111-95(106)107/h47-66,71-73,108,132-135H,11-46,96-99H2,1-10H3,(H2,100,136)(H2,101,137)(H,112,138)(H,113,154)(H,114,155)(H,115,142)(H,116,151)(H,117,139)(H,118,140)(H,119,141)(H,120,146)(H,121,145)(H,122,143)(H,123,144)(H,124,153)(H,125,156)(H,126,148)(H,127,147)(H,128,152)(H,129,150)(H,130,149)(H,158,159)(H4,102,103,109)(H4,104,105,110)(H4,106,107,111)/t48-,49-,50-,51-,52+,53+,54+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,71-,72-,73-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
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KEGG
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 1.26E+4n/an/an/an/an/an/a



University of Oxford

Curated by ChEMBL


Assay Description
Displacement of C-terminally biotinylated-H3K4me3 (1 to 21 residues) peptide from recombinant His6-tagged human KDM5A (PHD3) (1542 to 1660 residues) ...

Bioorg Med Chem 26: 2984-2991 (2018)


Article DOI: 10.1016/j.bmc.2018.03.030
BindingDB Entry DOI: 10.7270/Q2N01912
More data for this
Ligand-Target Pair