BDBM50340405 Betulinyl 28-carboxymethoxycarvacrolate::CHEMBL1076486

SMILES: CC(C)c1ccc(C)c(OCC(=O)OC[C@]23CC[C@H]([C@@H]2[C@H]2CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(C)=C)c1

InChI Key: InChIKey=NLKTXLWBDUQNOJ-OBUBBOKUSA-N

Data: 1 KI  1 IC50

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 2 hits for monomerid = 50340405   

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
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50340405 (Betulinyl 28-carboxymethoxycarvacrolate | CHEMBL10...) Show SMILES CC(C)c1ccc(C)c(OCC(=O)OC[C@]23CC[C@H]([C@@H]2[C@H]2CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(C)=C)c1 |r| Show InChI InChI=1S/C42H64O4/c1-26(2)29-12-11-28(5)32(23-29)45-24-36(44)46-25-42-20-15-30(27(3)4)37(42)31-13-14-34-39(8)18-17-35(43)38(6,7)33(39)16-19-41(34,10)40(31,9)21-22-42/h11-12,23,26,30-31,33-35,37,43H,3,13-22,24-25H2,1-2,4-10H3/t30-,31+,33-,34+,35-,37+,39-,40+,41+,42+/m0/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.33E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium BoNT/A protease light chain				Bioorg Med Chem Lett 21: 2229-31 (2011) Article DOI: 10.1016/j.bmcl.2011.02.115 BindingDB Entry DOI: 10.7270/Q2KS6RWV
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50340405 (Betulinyl 28-carboxymethoxycarvacrolate | CHEMBL10...) Show SMILES CC(C)c1ccc(C)c(OCC(=O)OC[C@]23CC[C@H]([C@@H]2[C@H]2CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(C)=C)c1 |r| Show InChI InChI=1S/C42H64O4/c1-26(2)29-12-11-28(5)32(23-29)45-24-36(44)46-25-42-20-15-30(27(3)4)37(42)31-13-14-34-39(8)18-17-35(43)38(6,7)33(39)16-19-41(34,10)40(31,9)21-22-42/h11-12,23,26,30-31,33-35,37,43H,3,13-22,24-25H2,1-2,4-10H3/t30-,31+,33-,34+,35-,37+,39-,40+,41+,42+/m0/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium BoNT/A protease light chain				Bioorg Med Chem Lett 21: 2229-31 (2011) Article DOI: 10.1016/j.bmcl.2011.02.115 BindingDB Entry DOI: 10.7270/Q2KS6RWV
					More data for this Ligand-Target Pair