BDBM50013645 CHEMBL3264183

SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)OC(C)=O)OC(C)=O)[C@H](C)CCCN(C)CCCNc1ccnc2cc(Cl)ccc12

InChI Key: InChIKey=NTEOJNIDVAHEEA-KLLJIMMESA-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 = 50013645   

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)	BDBM50013645 (CHEMBL3264183) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)OC(C)=O)OC(C)=O)[C@H](C)CCCN(C)CCCNc1ccnc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C43H62ClN3O6/c1-26(10-8-20-47(7)21-9-18-45-37-16-19-46-38-24-31(44)11-12-33(37)38)34-13-14-35-41-36(25-40(43(34,35)6)53-29(4)50)42(5)17-15-32(51-27(2)48)22-30(42)23-39(41)52-28(3)49/h11-12,16,19,24,26,30,32,34-36,39-41H,8-10,13-15,17-18,20-23,25H2,1-7H3,(H,45,46)/t26-,30+,32-,34-,35+,36+,39-,40+,41+,42+,43-/m1/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.69E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Belgrade Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...				J Med Chem 57: 4134-53 (2014) Article DOI: 10.1021/jm500033r BindingDB Entry DOI: 10.7270/Q20Z74TB
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50013645 (CHEMBL3264183) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)OC(C)=O)OC(C)=O)[C@H](C)CCCN(C)CCCNc1ccnc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C43H62ClN3O6/c1-26(10-8-20-47(7)21-9-18-45-37-16-19-46-38-24-31(44)11-12-33(37)38)34-13-14-35-41-36(25-40(43(34,35)6)53-29(4)50)42(5)17-15-32(51-27(2)48)22-30(42)23-39(41)52-28(3)49/h11-12,16,19,24,26,30,32,34-36,39-41H,8-10,13-15,17-18,20-23,25H2,1-7H3,(H,45,46)/t26-,30+,32-,34-,35+,36+,39-,40+,41+,42+,43-/m1/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.48E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Belgrade Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...				J Med Chem 57: 4134-53 (2014) Article DOI: 10.1021/jm500033r BindingDB Entry DOI: 10.7270/Q20Z74TB
					More data for this Ligand-Target Pair