Ligand profile

ZINC44021607

Virtual-screening candidate from ZINC.

Bound to: KP13_00051 — DNA gyrase subunit B

Via homolog UniProt P66937 Formula C₂₁H₂₄FN₃O₇S
Tanimoto 0.80
Mol. weight 481.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC44021607
UniProt (similar protein)
P66937
Tanimoto
0.797
Target protein
KP13_00051

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 481.50 Da
LogP (Crippen) 1.63
H-bond donors 2
H-bond acceptors 9
TPSA 127.17 Ų
Rotatable bonds 5
Aromatic rings 2 / 5
Heavy atoms 33
Fraction sp³ C 0.52
Formula C₂₁H₂₄FN₃O₇S

Drug-likeness

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

Permeability proxy Check

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 127.2
  • −1 ≤ LogP ≤ 5 1.63
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 481.5
  • LogP ≤ 5 1.63
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 127.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1c(N2C[C@H]3CCCN[C@H]3C2)c(F)cc2c(=O)c(C(=O)OS(=O)(=O)O)cn(C3CC3)c12
InChI 
InChI=1S/C21H24FN3O7S/c1-31-20-17-13(7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24)19(26)14(9-25(17)12-4-5-12)21(27)32-33(28,29)30/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,28,29,30)/t11-,16+/m1/s1
InChIKey 
WJEUOXVTYZHWHI-BZNIZROVSA-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)