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BDBM50482143 CHEMBL1077255::KPU-244-B2

SMILES: [H][C@]12CS[C@@H](CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCc3ccc(cc3)C(=O)c3cccc(\C=c4/[nH]c(=O)\c(=C\c5ncoc5C(C)(C)C)[nH]c4=O)c3)[C@@]1([H])NC(=O)N2

InChI Key: InChIKey=HEABFWRETKTTQC-SMQUKUHNSA-N

Data: 1 Kd

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50482143   
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
Tubulin beta chain


(Sus scrofa)		BDBM50482143
PNG
(CHEMBL1077255 | KPU-244-B2)
Show SMILES [H][C@]12CS[C@@H](CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCc3ccc(cc3)C(=O)c3cccc(\C=c4/[nH]c(=O)\c(=C\c5ncoc5C(C)(C)C)[nH]c4=O)c3)[C@@]1([H])NC(=O)N2 |r|
Show InChI InChI=1S/C49H62N8O8S/c1-49(2,3)45-35(53-30-65-45)27-37-47(63)54-36(46(62)55-37)26-32-13-12-14-34(25-32)44(61)33-21-19-31(20-22-33)28-52-42(60)17-7-5-11-23-50-40(58)16-6-4-10-24-51-41(59)18-9-8-15-39-43-38(29-66-39)56-48(64)57-43/h12-14,19-22,25-27,30,38-39,43H,4-11,15-18,23-24,28-29H2,1-3H3,(H,50,58)(H,51,59)(H,52,60)(H,54,63)(H,55,62)(H2,56,57,64)/b36-26-,37-27-/t38-,39-,43-/m0/s1
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 9.74E+3n/an/an/an/an/a



Tokyo University of Pharmacy and Life Sciences

Curated by ChEMBL


Assay Description
Binding affinity to pig tubulin after 1 hr by fluorescence quenching analysis

Bioorg Med Chem 18: 3169-74 (2010)


Article DOI: 10.1016/j.bmc.2010.03.037
BindingDB Entry DOI: 10.7270/Q2QR50Z5
More data for this
Ligand-Target Pair