| Reaction Details |
|---|
 | Report a problem with these data |
| Target | Botulinum neurotoxin type A |
|---|
| Ligand | BDBM50429172 |
|---|
| Substrate/Competitor | n/a |
|---|
| Meas. Tech. | ChEMBL_943587 (CHEMBL2343854) |
|---|
| Ki | 130±n/a nM |
|---|
| Citation |  Šilhár, P; Silvaggi, NR; Pellett, S; Capková, K; Johnson, EA; Allen, KN; Janda, KD Evaluation of adamantane hydroxamates as botulinum neurotoxin inhibitors: synthesis, crystallography, modeling, kinetic and cellular based studies. Bioorg Med Chem21:1344-8 (2013) [PubMed] Article |
|---|
| More Info.: | Get all data from this article, Assay Method |
|---|
| |
| Botulinum neurotoxin type A |
|---|
| Name: | Botulinum neurotoxin type A |
|---|
| Synonyms: | BXA1_CLOBO | atx | bonT | botA |
|---|
| Type: | PROTEIN |
|---|
| Mol. Mass.: | 149450.01 |
|---|
| Organism: | Clostridium botulinum |
|---|
| Description: | ChEMBL_1510137 |
|---|
| Residue: | 1296 |
|---|
| Sequence: | MPFVNKQFNYKDPVNGVDIAYIKIPNVGQMQPVKAFKIHNKIWVIPERDTFTNPEEGDLN
PPPEAKQVPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYSTDLGRMLLTSIVRGIPFWGG
STIDTELKVIDTNCINVIQPDGSYRSEELNLVIIGPSADIIQFECKSFGHEVLNLTRNGY
GSTQYIRFSPDFTFGFEESLEVDTNPLLGAGKFATDPAVTLAHELIHAGHRLYGIAINPN
RVFKVNTNAYYEMSGLEVSFEELRTFGGHDAKFIDSLQENEFRLYYYNKFKDIASTLNKA
KSIVGTTASLQYMKNVFKEKYLLSEDTSGKFSVDKLKFDKLYKMLTEIYTEDNFVKFFKV
LNRKTYLNFDKAVFKINIVPKVNYTIYDGFNLRNTNLAANFNGQNTEINNMNFTKLKNFT
GLFEFYKLLCVRGIITSKTKSLDKGYNKALNDLCIKVNNWDLFFSPSEDNFTNDLNKGEE
ITSDTNIEAAEENISLDLIQQYYLTFNFDNEPENISIENLSSDIIGQLELMPNIERFPNG
KKYELDKYTMFHYLRAQEFEHGKSRIALTNSVNEALLNPSRVYTFFSSDYVKKVNKATEA
AMFLGWVEQLVYDFTDETSEVSTTDKIADITIIIPYIGPALNIGNMLYKDDFVGALIFSG
AVILLEFIPEIAIPVLGTFALVSYIANKVLTVQTIDNALSKRNEKWDEVYKYIVTNWLAK
VNTQIDLIRKKMKEALENQAEATKAIINYQYNQYTEEEKNNINFNIDDLSSKLNESINKA
MININKFLNQCSVSYLMNSMIPYGVKRLEDFDASLKDALLKYIYDNRGTLIGQVDRLKDK
VNNTLSTDIPFQLSKYVDNQRLLSTFTEYIKNIINTSILNLRYESNHLIDLSRYASKINI
GSKVNFDPIDKNQIQLFNLESSKIEVILKNAIVYNSMYENFSTSFWIRIPKYFNSISLNN
EYTIINCMENNSGWKVSLNYGEIIWTLQDTQEIKQRVVFKYSQMINISDYINRWIFVTIT
NNRLNNSKIYINGRLIDQKPISNLGNIHASNNIMFKLDGCRDTHRYIWIKYFNLFDKELN
EKEIKDLYDNQSNSGILKDFWGDYLQYDKPYYMLNLYDPNKYVDVNNVGIRGYMYLKGPR
GSVMTTNIYLNSSLYRGTKFIIKKYASGNKDNIVRNNDRVYINVVVKNKEYRLATNASQA
GVEKILSALEIPDVGNLSQVVVMKSKNDQGITNKCKMNLQDNNGNDIGFIGFHQFNNIAK
LVASNWYNRQIERSSRTLGCSWEFIPVDDGWGERPL
|
|
|
|---|
| BDBM50429172 |
|---|
| n/a |
|---|
| Name | BDBM50429172 |
|---|
| Synonyms: | CHEMBL2336713 |
|---|
| Type | Small organic molecule |
|---|
| Emp. Form. | C19H25NO3 |
|---|
| Mol. Mass. | 315.4067 |
|---|
| SMILES | COc1ccc(cc1)C12CC3CC(CC(CC(=O)NO)(C3)C1)C2 |TLB:15:14:11:22.9.8,5:8:11:20.14.13,THB:9:10:13:22.8.21,9:8:11.10.20:13,21:8:11:20.14.13,21:14:11:22.9.8| |
|---|
| Structure | 
|
|---|
Search and Browse
