Ligand profile

ZINC9306398

Virtual-screening candidate from ZINC.

Bound to: VK055_0110 — stress, member of the CspA stress protein, member of the CspA family predicted DNA-binding transcriptional regulator

Via homolog UniProt P67809 Formula C₁₉H₁₃F₃N₆O
Tanimoto 0.51
Mol. weight 398.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC9306398
UniProt (similar protein)
P67809
Tanimoto
0.512
Target protein
VK055_0110

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 398.35 Da
LogP (Crippen) 3.77
H-bond donors 1
H-bond acceptors 6
TPSA 85.07 Ų
Rotatable bonds 3
Aromatic rings 4 / 4
Heavy atoms 29
Fraction sp³ C 0.11
Formula C₁₉H₁₃F₃N₆O

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 85.1
  • −1 ≤ LogP ≤ 5 3.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 398.3
  • LogP ≤ 5 3.77
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 85.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cnc2nc(-c3cccnc3)nn12
InChI 
InChI=1S/C19H13F3N6O/c1-11-15(17(29)25-14-6-2-5-13(8-14)19(20,21)22)10-24-18-26-16(27-28(11)18)12-4-3-7-23-9-12/h2-10H,1H3,(H,25,29)
InChIKey 
XYPBVMJPKBCITO-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
DWT
Homolog
P67809

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to VK055_0110.

PDB 1

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

Ligand PDB entry

ChEMBL 2

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

Compound Potency (pchembl)

ZINC 20

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

Compound Similarity (Tanimoto)