Found 11 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Botulinum neurotoxin type A
(Clostridium botulinum) | BDBM50111494
(CHEMBL3604954)Show SMILES FC(F)(F)c1ccc(cc1)-c1noc(Cn2c3cc4OCOc4cc3c(=O)n(Cc3nc(no3)-c3ccc(cc3)C(F)(F)F)c2=O)n1 Show InChI InChI=1S/C29H16F6N6O6/c30-28(31,32)16-5-1-14(2-6-16)24-36-22(46-38-24)11-40-19-10-21-20(44-13-45-21)9-18(19)26(42)41(27(40)43)12-23-37-25(39-47-23)15-3-7-17(8-4-15)29(33,34)35/h1-10H,11-13H2 | 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 | 1.60E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Stony Brook University
Curated by ChEMBL
| Assay Description
Inhibition of Clostridium botulinum neurotoxin type A light chain by SNAPtide assay |
Bioorg Med Chem 23: 5489-95 (2015)
Article DOI: 10.1016/j.bmc.2015.07.040
BindingDB Entry DOI: 10.7270/Q2RV0QG1 |
More data for this
Ligand-Target Pair | |
Botulinum neurotoxin type A
(Clostridium botulinum) | BDBM50111503
(CHEMBL3604945)Show SMILES Fc1ccc(NC(=O)COc2ccccc2\C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1 Show InChI InChI=1S/C25H19F2N3O4/c26-18-9-11-19(12-10-18)28-23(31)15-34-22-8-4-2-5-16(22)13-21-24(32)30(25(33)29-21)14-17-6-1-3-7-20(17)27/h1-13H,14-15H2,(H,28,31)(H,29,33)/b21-13- | PDB
MMDB
NCI pathway
Reactome pathway
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Stony Brook University
Curated by ChEMBL
| Assay Description
Inhibition of Clostridium botulinum neurotoxin type A light chain by SNAPtide assay |
Bioorg Med Chem 23: 5489-95 (2015)
Article DOI: 10.1016/j.bmc.2015.07.040
BindingDB Entry DOI: 10.7270/Q2RV0QG1 |
More data for this
Ligand-Target Pair | |
Botulinum neurotoxin type A
(Clostridium botulinum) | BDBM50111502
(CHEMBL3604946)Show SMILES FC(F)(F)c1ccc(cc1)-c1noc(CCn2c(=O)[nH]c3cc4OCOc4cc3c2=O)n1 Show InChI InChI=1S/C20H13F3N4O5/c21-20(22,23)11-3-1-10(2-4-11)17-25-16(32-26-17)5-6-27-18(28)12-7-14-15(31-9-30-14)8-13(12)24-19(27)29/h1-4,7-8H,5-6,9H2,(H,24,29) | PDB
MMDB
NCI pathway
Reactome pathway
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.40E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Stony Brook University
Curated by ChEMBL
| Assay Description
Inhibition of Clostridium botulinum neurotoxin type A light chain by SNAPtide assay |
Bioorg Med Chem 23: 5489-95 (2015)
Article DOI: 10.1016/j.bmc.2015.07.040
BindingDB Entry DOI: 10.7270/Q2RV0QG1 |
More data for this
Ligand-Target Pair | |
Botulinum neurotoxin type A
(Clostridium botulinum) | BDBM50111495
(CHEMBL3604953)Show SMILES Fc1ccc(NC(=O)COc2ccc(\C=C3/NC(=O)N(Cc4ccccc4F)C3=O)cc2)cc1 Show InChI InChI=1S/C25H19F2N3O4/c26-18-7-9-19(10-8-18)28-23(31)15-34-20-11-5-16(6-12-20)13-22-24(32)30(25(33)29-22)14-17-3-1-2-4-21(17)27/h1-13H,14-15H2,(H,28,31)(H,29,33)/b22-13- | 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 | 2.60E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Stony Brook University
Curated by ChEMBL
| Assay Description
Inhibition of Clostridium botulinum neurotoxin type A light chain by SNAPtide assay |
Bioorg Med Chem 23: 5489-95 (2015)
Article DOI: 10.1016/j.bmc.2015.07.040
BindingDB Entry DOI: 10.7270/Q2RV0QG1 |
More data for this
Ligand-Target Pair | |
Botulinum neurotoxin type A
(Clostridium botulinum) | BDBM50111504
(CHEMBL3604944)Show SMILES N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CS)C(O)=O |r| Show InChI InChI=1S/C17H34N10O5S/c18-9(3-1-5-23-16(19)20)13(29)27-10(4-2-6-24-17(21)22)14(30)25-7-12(28)26-11(8-33)15(31)32/h9-11,33H,1-8,18H2,(H,25,30)(H,26,28)(H,27,29)(H,31,32)(H4,19,20,23)(H4,21,22,24)/t9-,10-,11-/m0/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 | 3.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Stony Brook University
Curated by ChEMBL
| Assay Description
Inhibition of Clostridium botulinum neurotoxin type A light chain by SNAPtide assay |
Bioorg Med Chem 23: 5489-95 (2015)
Article DOI: 10.1016/j.bmc.2015.07.040
BindingDB Entry DOI: 10.7270/Q2RV0QG1 |
More data for this
Ligand-Target Pair | |
Botulinum neurotoxin type A
(Clostridium botulinum) | BDBM50111496
(CHEMBL3604952)Show SMILES Fc1ccc(NC(=O)COc2cccc(\C=C3/NC(=O)N(Cc4ccccc4F)C3=O)c2)cc1 Show InChI InChI=1S/C25H19F2N3O4/c26-18-8-10-19(11-9-18)28-23(31)15-34-20-6-3-4-16(12-20)13-22-24(32)30(25(33)29-22)14-17-5-1-2-7-21(17)27/h1-13H,14-15H2,(H,28,31)(H,29,33)/b22-13- | 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 | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Stony Brook University
Curated by ChEMBL
| Assay Description
Inhibition of Clostridium botulinum neurotoxin type A light chain by SNAPtide assay |
Bioorg Med Chem 23: 5489-95 (2015)
Article DOI: 10.1016/j.bmc.2015.07.040
BindingDB Entry DOI: 10.7270/Q2RV0QG1 |
More data for this
Ligand-Target Pair | |
Botulinum neurotoxin type A
(Clostridium botulinum) | BDBM50111501
(CHEMBL3604947)Show InChI InChI=1S/C19H24N4O2/c1-14-17(18(24)25-2)23-16-9-5-4-8-15(16)22(19(23)20-14)13-12-21-10-6-3-7-11-21/h4-5,8-9H,3,6-7,10-13H2,1-2H3 | PDB
MMDB
NCI pathway
Reactome pathway
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Stony Brook University
Curated by ChEMBL
| Assay Description
Inhibition of Clostridium botulinum neurotoxin type A light chain by SNAPtide assay |
Bioorg Med Chem 23: 5489-95 (2015)
Article DOI: 10.1016/j.bmc.2015.07.040
BindingDB Entry DOI: 10.7270/Q2RV0QG1 |
More data for this
Ligand-Target Pair | |
Botulinum neurotoxin type A
(Clostridium botulinum) | BDBM50111500
(CHEMBL3604948)Show SMILES C[C@@H]1CCCN(CCCN(Cc2cccs2)C(=S)Nc2ccc(Cl)c(C)c2)C1 |r| Show InChI InChI=1S/C22H30ClN3S2/c1-17-6-3-10-25(15-17)11-5-12-26(16-20-7-4-13-28-20)22(27)24-19-8-9-21(23)18(2)14-19/h4,7-9,13-14,17H,3,5-6,10-12,15-16H2,1-2H3,(H,24,27)/t17-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 9.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Stony Brook University
Curated by ChEMBL
| Assay Description
Inhibition of Clostridium botulinum neurotoxin type A light chain by SNAPtide assay |
Bioorg Med Chem 23: 5489-95 (2015)
Article DOI: 10.1016/j.bmc.2015.07.040
BindingDB Entry DOI: 10.7270/Q2RV0QG1 |
More data for this
Ligand-Target Pair | |
Botulinum neurotoxin type A
(Clostridium botulinum) | BDBM50111499
(CHEMBL3604949)Show SMILES CC[C@@H]1Oc2ccccc2N(CC(=O)NCCCN2CCC(Cc3ccccc3)CC2)C1=O |r| Show InChI InChI=1S/C27H35N3O3/c1-2-24-27(32)30(23-11-6-7-12-25(23)33-24)20-26(31)28-15-8-16-29-17-13-22(14-18-29)19-21-9-4-3-5-10-21/h3-7,9-12,22,24H,2,8,13-20H2,1H3,(H,28,31)/t24-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.54E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Stony Brook University
Curated by ChEMBL
| Assay Description
Inhibition of Clostridium botulinum neurotoxin type A light chain by SNAPtide assay |
Bioorg Med Chem 23: 5489-95 (2015)
Article DOI: 10.1016/j.bmc.2015.07.040
BindingDB Entry DOI: 10.7270/Q2RV0QG1 |
More data for this
Ligand-Target Pair | |
Botulinum neurotoxin type A
(Clostridium botulinum) | BDBM50111498
(CHEMBL3604950)Show SMILES COc1cccc(CN2[C@@H](C(=O)NC3CCC(C)CC3)c3ccccc3C2=O)c1 |r,wD:9.9,(3.03,-5.31,;4.26,-5.29,;5.02,-3.95,;6.56,-3.93,;7.31,-2.59,;6.53,-1.27,;4.99,-1.28,;4.2,.04,;2.66,.02,;1.76,1.24,;2.24,2.7,;3.45,2.95,;1.21,3.85,;1.69,5.31,;.67,6.46,;1.15,7.92,;2.66,8.23,;3.05,9.4,;3.68,7.08,;3.2,5.62,;.3,.77,;-1.03,1.55,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.15,-2.41,;4.23,-2.63,)| Show InChI InChI=1S/C24H28N2O3/c1-16-10-12-18(13-11-16)25-23(27)22-20-8-3-4-9-21(20)24(28)26(22)15-17-6-5-7-19(14-17)29-2/h3-9,14,16,18,22H,10-13,15H2,1-2H3,(H,25,27)/t16?,18?,22-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.57E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Stony Brook University
Curated by ChEMBL
| Assay Description
Inhibition of Clostridium botulinum neurotoxin type A light chain by SNAPtide assay |
Bioorg Med Chem 23: 5489-95 (2015)
Article DOI: 10.1016/j.bmc.2015.07.040
BindingDB Entry DOI: 10.7270/Q2RV0QG1 |
More data for this
Ligand-Target Pair | |
Botulinum neurotoxin type A
(Clostridium botulinum) | BDBM50111497
(CHEMBL3604951)Show SMILES C[C@H]1CCCCN1C(=O)CSc1nc([nH]c1S(=O)(=O)c1ccccc1)-c1ccc(C)cc1 |r| Show InChI InChI=1S/C24H27N3O3S2/c1-17-11-13-19(14-12-17)22-25-23(31-16-21(28)27-15-7-6-8-18(27)2)24(26-22)32(29,30)20-9-4-3-5-10-20/h3-5,9-14,18H,6-8,15-16H2,1-2H3,(H,25,26)/t18-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.59E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Stony Brook University
Curated by ChEMBL
| Assay Description
Inhibition of Clostridium botulinum neurotoxin type A light chain by SNAPtide assay |
Bioorg Med Chem 23: 5489-95 (2015)
Article DOI: 10.1016/j.bmc.2015.07.040
BindingDB Entry DOI: 10.7270/Q2RV0QG1 |
More data for this
Ligand-Target Pair | |
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