BDBM50129806 CHEMBL3627987

SMILES: [H][C@]1(NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCNC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@H](C)O

InChI Key: InChIKey=IUWLAPVMXODHTM-UWLXSEQGSA-N

Data: 6 KI

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 6 hits for monomerid = 50129806   

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)	BDBM50129806 (CHEMBL3627987) Show SMILES [H][C@]1(NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCNC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@H](C)O |r| Show InChI InChI=1S/C43H71N15O9S2/c1-22(2)17-31(35(47)60)55-41(66)33-21-69-68-20-27(46)36(61)50-16-13-26(45)37(62)53-30(12-8-15-51-43(48)49)38(63)56-32(19-25-18-24-9-4-5-10-28(24)52-25)40(65)58-34(23(3)59)42(67)54-29(39(64)57-33)11-6-7-14-44/h4-5,9-10,18,22-23,26-27,29-34,52,59H,6-8,11-17,19-21,44-46H2,1-3H3,(H2,47,60)(H,50,61)(H,53,62)(H,54,67)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H4,48,49,51)/t23-,26-,27-,29-,30-,31-,32-,33-,34-/m0/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Brookhaven National Laboratory Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain 448 residue preincubated for 30 mins by FRET assay				Bioorg Med Chem 23: 7264-73 (2015) BindingDB Entry DOI: 10.7270/Q2MG7RB8
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50129806 (CHEMBL3627987) Show SMILES [H][C@]1(NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCNC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@H](C)O |r| Show InChI InChI=1S/C43H71N15O9S2/c1-22(2)17-31(35(47)60)55-41(66)33-21-69-68-20-27(46)36(61)50-16-13-26(45)37(62)53-30(12-8-15-51-43(48)49)38(63)56-32(19-25-18-24-9-4-5-10-28(24)52-25)40(65)58-34(23(3)59)42(67)54-29(39(64)57-33)11-6-7-14-44/h4-5,9-10,18,22-23,26-27,29-34,52,59H,6-8,11-17,19-21,44-46H2,1-3H3,(H2,47,60)(H,50,61)(H,53,62)(H,54,67)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H4,48,49,51)/t23-,26-,27-,29-,30-,31-,32-,33-,34-/m0/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Brookhaven National Laboratory Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain 448 residue coincubated with TCEP for 30 mins and TCEP absent during reaction by FRET assay				Bioorg Med Chem 23: 7264-73 (2015) BindingDB Entry DOI: 10.7270/Q2MG7RB8
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50129806 (CHEMBL3627987) Show SMILES [H][C@]1(NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCNC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@H](C)O |r| Show InChI InChI=1S/C43H71N15O9S2/c1-22(2)17-31(35(47)60)55-41(66)33-21-69-68-20-27(46)36(61)50-16-13-26(45)37(62)53-30(12-8-15-51-43(48)49)38(63)56-32(19-25-18-24-9-4-5-10-28(24)52-25)40(65)58-34(23(3)59)42(67)54-29(39(64)57-33)11-6-7-14-44/h4-5,9-10,18,22-23,26-27,29-34,52,59H,6-8,11-17,19-21,44-46H2,1-3H3,(H2,47,60)(H,50,61)(H,53,62)(H,54,67)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H4,48,49,51)/t23-,26-,27-,29-,30-,31-,32-,33-,34-/m0/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	39	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Brookhaven National Laboratory Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum truncated-BoNT/A light chain 424 residue preincubated for 30 mins by FRET assay				Bioorg Med Chem 23: 7264-73 (2015) BindingDB Entry DOI: 10.7270/Q2MG7RB8
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50129806 (CHEMBL3627987) Show SMILES [H][C@]1(NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCNC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@H](C)O |r| Show InChI InChI=1S/C43H71N15O9S2/c1-22(2)17-31(35(47)60)55-41(66)33-21-69-68-20-27(46)36(61)50-16-13-26(45)37(62)53-30(12-8-15-51-43(48)49)38(63)56-32(19-25-18-24-9-4-5-10-28(24)52-25)40(65)58-34(23(3)59)42(67)54-29(39(64)57-33)11-6-7-14-44/h4-5,9-10,18,22-23,26-27,29-34,52,59H,6-8,11-17,19-21,44-46H2,1-3H3,(H2,47,60)(H,50,61)(H,53,62)(H,54,67)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H4,48,49,51)/t23-,26-,27-,29-,30-,31-,32-,33-,34-/m0/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	46	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Brookhaven National Laboratory Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain 448 residue coincubated with TCEP for 60 mins and TCEP absent during reaction by FRET assay				Bioorg Med Chem 23: 7264-73 (2015) BindingDB Entry DOI: 10.7270/Q2MG7RB8
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50129806 (CHEMBL3627987) Show SMILES [H][C@]1(NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCNC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@H](C)O |r| Show InChI InChI=1S/C43H71N15O9S2/c1-22(2)17-31(35(47)60)55-41(66)33-21-69-68-20-27(46)36(61)50-16-13-26(45)37(62)53-30(12-8-15-51-43(48)49)38(63)56-32(19-25-18-24-9-4-5-10-28(24)52-25)40(65)58-34(23(3)59)42(67)54-29(39(64)57-33)11-6-7-14-44/h4-5,9-10,18,22-23,26-27,29-34,52,59H,6-8,11-17,19-21,44-46H2,1-3H3,(H2,47,60)(H,50,61)(H,53,62)(H,54,67)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H4,48,49,51)/t23-,26-,27-,29-,30-,31-,32-,33-,34-/m0/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	157	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Brookhaven National Laboratory Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain 448 residue coincubated with TCEP for 30 mins and TCEP present during reaction by FRET assay				Bioorg Med Chem 23: 7264-73 (2015) BindingDB Entry DOI: 10.7270/Q2MG7RB8
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50129806 (CHEMBL3627987) Show SMILES [H][C@]1(NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCNC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CCCCN)NC1=O)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@H](C)O |r| Show InChI InChI=1S/C43H71N15O9S2/c1-22(2)17-31(35(47)60)55-41(66)33-21-69-68-20-27(46)36(61)50-16-13-26(45)37(62)53-30(12-8-15-51-43(48)49)38(63)56-32(19-25-18-24-9-4-5-10-28(24)52-25)40(65)58-34(23(3)59)42(67)54-29(39(64)57-33)11-6-7-14-44/h4-5,9-10,18,22-23,26-27,29-34,52,59H,6-8,11-17,19-21,44-46H2,1-3H3,(H2,47,60)(H,50,61)(H,53,62)(H,54,67)(H,55,66)(H,56,63)(H,57,64)(H,58,65)(H4,48,49,51)/t23-,26-,27-,29-,30-,31-,32-,33-,34-/m0/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	162	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Brookhaven National Laboratory Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain 448 residue coincubated with TCEP for 60 mins and TCEP present during reaction by FRET assay				Bioorg Med Chem 23: 7264-73 (2015) BindingDB Entry DOI: 10.7270/Q2MG7RB8
					More data for this Ligand-Target Pair