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Target
DNA topoisomerase 4 subunit A
Ligand
BDBM50518922
Substrate
n/a
Meas. Tech.
ChEMBL_1873692 (CHEMBL4374981)
IC50
900±n/a nM
Citation
 Magarņ, G; Prati, F; Garofalo, B; Corso, G; Furlotti, G; Apicella, C; Mangano, G; D'Atanasio, N; Robinson, D; Di Giorgio, FP; Ombrato, R Virtual Screening Approach and Investigation of Structure-Activity Relationships To Discover Novel Bacterial Topoisomerase Inhibitors Targeting Gram-Positive and Gram-Negative Pathogens. J Med Chem 62:7445-7472 (2019) [PubMed]  Article 
Target
Name:
DNA topoisomerase 4 subunit A
Synonyms:
DNA Topoisomerase IV Subunit A | DNA topoisomerase 4 subunit A (parC) | PARC_ECOLI | parC
Type:
Enzyme Subunit
Mol. Mass.:
83831.33
Organism:
Escherichia coli (strain K12)
Description:
n/a
Residue:
752
Sequence:
MSDMAERLALHEFTENAYLNYSMYVIMDRALPFIGDGLKPVQRRIVYAMSELGLNASAKFKKSARTVGDVLGKYHPHGDSACYEAMVLMAQPFSYRYPLVDGQGNWGAPDDPKSFAAMRYTESRLSKYSELLLSELGQGTADWVPNFDGTLQEPKMLPARLPNILLNGTTGIAVGMATDIPPHNLREVAQAAIALIDQPKTTLDQLLDIVQGPDYPTEAEIITSRAEIRKIYENGRGSVRMRAVWKKEDGAVVISALPHQVSGARVLEQIAAQMRNKKLPMVDDLRDESDHENPTRLVIVPRSNRVDMDQVMNHLFATTDLEKSYRINLNMIGLDGRPAVKNLLEILSEWLVFRRDTVRRRLNYRLEKVLKRLHILEGLLVAFLNIDEVIEIIRNEDEPKPALMSRFGLTETQAEAILELKLRHLAKLEEMKIRGEQSELEKERDQLQGILASERKMNNLLKKELQADAQAYGDDRRSPLQEREEAKAMSEHDMLPSEPVTIVLSQMGWVRSAKGHDIDAPGLNYKAGDSFKAAVKGKSNQPVVFVDSTGRSYAIDPITLPSARGQGEPLTGKLTLPPGATVDHMLMESDDQKLLMASDAGYGFVCTFNDLVARNRAGKALITLPENAHVMPPVVIEDASDMLLAITQAGRMLMFPVSDLPQLSKGKGNKIINIPSAEAARGEDGLAQLYVLPPQSTLTIHVGKRKIKLRPEELQKVTGERGRRGTLMRGLQRIDRVEIDSPRRASSGDSEE
  
Inhibitor
Name:
BDBM50518922
Synonyms:
CHEMBL4441397
Type:
Small organic molecule
Emp. Form.:
C26H26N4O2
Mol. Mass.:
426.5102
SMILES:
O=c1cc(N[C@H]2C[C@H](C2)N2CCN(CC2)c2nccc3ccccc23)c2ccccc2o1 |r,wU:7.9,5.4,(23.93,-35.73,;22.38,-35.72,;21.61,-34.37,;20.07,-34.37,;19.31,-33.03,;17.76,-33.02,;16.66,-34.11,;15.57,-33.01,;16.67,-31.92,;14.02,-33.01,;13.25,-34.35,;11.71,-34.34,;10.93,-33,;11.71,-31.66,;13.26,-31.66,;9.39,-33,;8.62,-31.67,;7.07,-31.67,;6.31,-33.01,;7.09,-34.32,;6.31,-35.65,;7.08,-36.98,;8.62,-36.98,;9.38,-35.66,;8.62,-34.34,;19.3,-35.7,;17.76,-35.69,;16.98,-37.02,;17.75,-38.36,;19.28,-38.36,;20.05,-37.04,;21.6,-37.05,)|
Structure:
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