Reaction Details
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DNA topoisomerase 4 subunit A
Ligand
BDBM50518927
Substrate
n/a
Meas. Tech.
ChEMBL_1873692 (CHEMBL4374981)
IC50
2600±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 More Info.:
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:
BDBM50518927
Synonyms:
CHEMBL4549719
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,wD:5.4,(48.21,-35.72,;46.66,-35.71,;45.89,-34.36,;44.35,-34.36,;43.58,-33.02,;42.04,-33.01,;40.95,-31.91,;39.85,-33,;40.94,-34.09,;38.3,-33,;37.53,-34.33,;35.99,-34.33,;35.21,-32.99,;35.98,-31.65,;37.54,-31.65,;33.67,-32.99,;32.9,-31.65,;31.35,-31.66,;30.59,-32.99,;31.37,-34.31,;30.59,-35.64,;31.36,-36.97,;32.9,-36.97,;33.66,-35.64,;32.9,-34.33,;43.57,-35.69,;42.04,-35.68,;41.26,-37,;42.03,-38.34,;43.56,-38.35,;44.33,-37.03,;45.87,-37.04,)|
Structure:
