Ligand profile

CHEMBL3765396

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05515 — Aminotransferase, class V domain-containing protein

Via homolog UniProt P21549 Formula C₇H₉ClFNO
pchembl 7.07 ~85.1 nM
Mol. weight 177.61 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3765396
UniProt (similar protein)
P21549
pchembl
7.070 (~85.1 nM)
Target protein
KP13_05515

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 177.61 Da
LogP (Crippen) 1.64
H-bond donors 1
H-bond acceptors 2
TPSA 35.25 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 11
Fraction sp³ C 0.14
Formula C₇H₉ClFNO

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 35.2
  • −1 ≤ LogP ≤ 5 1.64
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 177.6
  • LogP ≤ 5 1.64
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 35.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cl.NOCc1ccc(F)cc1
InChI 
InChI=1S/C7H8FNO.ClH/c8-7-3-1-6(2-4-7)5-10-9;/h1-4H,5,9H2;1H
InChIKey 
YZNDOVGYWWHJBB-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF00266

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_05515.

PDB 7

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

Ligand PDB entry

ChEMBL 19

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

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)