Ligand profile

ZINC1772574695

Virtual-screening candidate from ZINC.

Bound to: KP13_03495 — Histone deacetylase superfamily protein

Via homolog UniProt Q9Z2V5 Formula C₁₇H₁₈F₂N₄O₂
Tanimoto 1.00
Mol. weight 348.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1772574695
UniProt (similar protein)
Q9Z2V5
Tanimoto
1.000
Target protein
KP13_03495

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 348.35 Da
LogP (Crippen) 3.11
H-bond donors 3
H-bond acceptors 5
TPSA 87.14 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 25
Fraction sp³ C 0.35
Formula C₁₇H₁₈F₂N₄O₂

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 87.1
  • −1 ≤ LogP ≤ 5 3.11
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 348.4
  • LogP ≤ 5 3.11
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 87.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NO)c1cnc(NC2(c3ccccc3)CCC(F)(F)CC2)nc1
InChI 
InChI=1S/C17H18F2N4O2/c18-17(19)8-6-16(7-9-17,13-4-2-1-3-5-13)22-15-20-10-12(11-21-15)14(24)23-25/h1-5,10-11,25H,6-9H2,(H,23,24)(H,20,21,22)
InChIKey 
MRWCVKLVSWYIFO-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
AH7
Homolog
Q9Z2V5

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_03495.

PDB 46

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

Ligand PDB entry

ChEMBL 55

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)