Ligand profile

ZINC77311493

Virtual-screening candidate from ZINC.

Bound to: KP13_00051 — DNA gyrase subunit B

Via homolog UniProt P66937 Formula C₂₂H₂₆FN₃O₄
Tanimoto 0.86
Mol. weight 415.47 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC77311493
UniProt (similar protein)
P66937
Tanimoto
0.859
Target protein
KP13_00051

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 415.47 Da
LogP (Crippen) 2.46
H-bond donors 1
H-bond acceptors 7
TPSA 72.80 Ų
Rotatable bonds 4
Aromatic rings 2 / 5
Heavy atoms 30
Fraction sp³ C 0.55
Formula C₂₂H₂₆FN₃O₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 72.8
  • −1 ≤ LogP ≤ 5 2.46
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 415.5
  • LogP ≤ 5 2.46
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 72.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)c1cn(C2CC2)c2c(OC)c(N3C[C@@H]4CCCN[C@@H]4C3)c(F)cc2c1=O
InChI 
InChI=1S/C22H26FN3O4/c1-29-21-18-14(20(27)15(22(28)30-2)10-26(18)13-5-6-13)8-16(23)19(21)25-9-12-4-3-7-24-17(12)11-25/h8,10,12-13,17,24H,3-7,9,11H2,1-2H3/t12-,17+/m0/s1
InChIKey 
BUKHHABNOWGLMO-YVEFUNNKSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
MFX
Homolog
P66937

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_00051.

PDB 88

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)