Ki Summary

Reaction Details

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Target

Botulinum neurotoxin type A

Ligand

BDBM50269745

Substrate/Competitor

n/a

Meas. Tech.

ChEMBL_831051 (CHEMBL2065752)

IC50

29200±n/a nM

Citation

Cardellina, JH; Roxas-Duncan, VI; Montgomery, V; Eccard, V; Campbell, Y; Hu, X; Khavrutskii, I; Tawa, GJ; Wallqvist, A; Gloer, JB; Phatak, NL; H�ller, U; Soman, AG; Joshi, BK; Hein, SM; Wicklow, DT; Smith, LA Fungal bis-Naphthopyrones as Inhibitors of Botulinum Neurotoxin Serotype A. ACS Med Chem Lett3:387-391 (2012) [PubMed] Article

More Info.:

Get all data from this article, Assay Method

Botulinum neurotoxin type A

Name:

Botulinum neurotoxin type A

Synonyms:

BXA1_CLOBH | Botulinum neurotoxin type A | bna | botA

Type:

PROTEIN

Mol. Mass.:

149421.96

Organism:

Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)

Description:

ChEMBL_987932

Residue:

1296

Sequence:

MPFVNKQFNYKDPVNGVDIAYIKIPNAGQMQPVKAFKIHNKIWVIPERDTFTNPEEGDLN
PPPEAKQVPVSYYDSTYLSTDNEKDNYLKGVTKLFERIYSTDLGRMLLTSIVRGIPFWGG
STIDTELKVIDTNCINVIQPDGSYRSEELNLVIIGPSADIIQFECKSFGHEVLNLTRNGY
GSTQYIRFSPDFTFGFEESLEVDTNPLLGAGKFATDPAVTLAHELIHAGHRLYGIAINPN
RVFKVNTNAYYEMSGLEVSFEELRTFGGHDAKFIDSLQENEFRLYYYNKFKDIASTLNKA
KSIVGTTASLQYMKNVFKEKYLLSEDTSGKFSVDKLKFDKLYKMLTEIYTEDNFVKFFKV
LNRKTYLNFDKAVFKINIVPKVNYTIYDGFNLRNTNLAANFNGQNTEINNMNFTKLKNFT
GLFEFYKLLCVRGIITSKTKSLDKGYNKALNDLCIKVNNWDLFFSPSEDNFTNDLNKGEE
ITSDTNIEAAEENISLDLIQQYYLTFNFDNEPENISIENLSSDIIGQLELMPNIERFPNG
KKYELDKYTMFHYLRAQEFEHGKSRIALTNSVNEALLNPSRVYTFFSSDYVKKVNKATEA
AMFLGWVEQLVYDFTDETSEVSTTDKIADITIIIPYIGPALNIGNMLYKDDFVGALIFSG
AVILLEFIPEIAIPVLGTFALVSYIANKVLTVQTIDNALSKRNEKWDEVYKYIVTNWLAK
VNTQIDLIRKKMKEALENQAEATKAIINYQYNQYTEEEKNNINFNIDDLSSKLNESINKA
MININKFLNQCSVSYLMNSMIPYGVKRLEDFDASLKDALLKYIYDNRGTLIGQVDRLKDK
VNNTLSTDIPFQLSKYVDNQRLLSTFTEYIKNIINTSILNLRYESNHLIDLSRYASKINI
GSKVNFDPIDKNQIQLFNLESSKIEVILKNAIVYNSMYENFSTSFWIRIPKYFNSISLNN
EYTIINCMENNSGWKVSLNYGEIIWTLQDTQEIKQRVVFKYSQMINISDYINRWIFVTIT
NNRLNNSKIYINGRLIDQKPISNLGNIHASNNIMFKLDGCRDTHRYIWIKYFNLFDKELN
EKEIKDLYDNQSNSGILKDFWGDYLQYDKPYYMLNLYDPNKYVDVNNVGIRGYMYLKGPR
GSVMTTNIYLNSSLYRGTKFIIKKYASGNKDNIVRNNDRVYINVVVKNKEYRLATNASQA
GVEKILSALEIPDVGNLSQVVVMKSKNDQGITNKCKMNLQDNNGNDIGFIGFHQFNNIAK
LVASNWYNRQIERSSRTLGCSWEFIPVDDGWGERPL

BDBM50269745

n/a

Name

BDBM50269745

Synonyms:

CHEMBL463175 | Cephalochromin | cid_160115

Type

Small organic molecule

Emp. Form.

C28H22O10

Mol. Mass.

518.4683

SMILES

CC1CC(=O)c2c(O1)cc1c(c(O)cc(O)c1c2O)-c1c(O)cc(O)c2c(O)c3C(=O)CC(C)Oc3cc12 |(9.64,-2.77,;8.31,-2,;8.3,-.45,;6.96,.33,;6.95,1.87,;5.62,-.45,;5.62,-2.01,;6.96,-2.78,;4.29,-2.78,;2.96,-2.01,;1.63,-2.79,;.29,-2.02,;-1.04,-2.79,;.29,-.47,;1.62,.3,;1.62,1.84,;2.96,-.47,;4.28,.31,;4.28,1.85,;1.63,-4.32,;2.96,-5.08,;4.29,-4.31,;2.97,-6.62,;1.64,-7.4,;1.64,-8.94,;.3,-6.63,;-1.02,-7.4,;-1.02,-8.94,;-2.35,-6.64,;-3.67,-7.42,;-3.66,-8.96,;-5.01,-6.65,;-5.01,-5.12,;-6.35,-4.35,;-3.68,-4.35,;-2.36,-5.1,;-1.03,-4.33,;.3,-5.1,)|

Structure