BDBM50482142 CHEMBL1096312::KPU-244-B3

SMILES: [H][C@]12CS[C@@H](CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCCC(=O)NCCCCCC(=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=LGHFMCWWJFGCCF-BQWANANHSA-N

Data: 1 Kd

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 = 50482142   

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
Tubulin beta chain (Sus scrofa)	BDBM50482142 (CHEMBL1096312 | KPU-244-B3) Show SMILES [H][C@]12CS[C@@H](CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCCC(=O)NCCCCCC(=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/C85H130N16O14S/c1-85(2,3)79-65(95-58-115-79)55-67-83(113)98-66(82(112)99-67)54-60-29-28-30-62(53-60)78(109)61-43-41-59(42-44-61)56-94-75(107)38-14-7-25-49-90-71(103)35-11-4-22-47-88-70(102)34-10-5-23-48-89-73(105)37-13-8-27-52-93-80(110)63(31-18-20-45-86)97-81(111)64(32-19-21-46-87)96-76(108)40-15-9-26-51-91-72(104)36-12-6-24-50-92-74(106)39-17-16-33-69-77-68(57-116-69)100-84(114)101-77/h28-30,41-44,53-55,58,63-64,68-69,77H,4-27,31-40,45-52,56-57,86-87H2,1-3H3,(H,88,102)(H,89,105)(H,90,103)(H,91,104)(H,92,106)(H,93,110)(H,94,107)(H,96,108)(H,97,111)(H,98,113)(H,99,112)(H2,100,101,114)/b66-54-,67-55-/t63-,64-,68-,69-,77-/m0/s1	PDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	2.52E+4	n/a	n/a	n/a	n/a	n/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