Ligand profile

ZINC169471483

Virtual-screening candidate from ZINC.

Bound to: KP13_00955 — DNA gyrase subunit A

Via homolog UniProt P0AES4 Formula C₁₇H₁₇FN₄O₄
Tanimoto 0.75
Mol. weight 360.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC169471483
UniProt (similar protein)
P0AES4
Tanimoto
0.750
Target protein
KP13_00955

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 360.35 Da
LogP (Crippen) 1.98
H-bond donors 1
H-bond acceptors 6
TPSA 95.21 Ų
Rotatable bonds 4
Aromatic rings 2 / 4
Heavy atoms 26
Fraction sp³ C 0.41
Formula C₁₇H₁₇FN₄O₄

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 95.2
  • −1 ≤ LogP ≤ 5 1.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 360.3
  • LogP ≤ 5 1.98
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 95.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=NN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
InChI 
InChI=1S/C17H17FN4O4/c18-13-7-11-14(8-15(13)20-3-5-21(19-26)6-4-20)22(10-1-2-10)9-12(16(11)23)17(24)25/h7-10H,1-6H2,(H,24,25)
InChIKey 
ANFWNIUBWKCSEU-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Query
CPF
Homolog
P0AES4

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_00955.

PDB 25

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

Ligand PDB entry

ChEMBL 16

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)