Ligand profile

ZINC6897536

Virtual-screening candidate from ZINC.

Bound to: KP13_03698 — Inner membrane transport protein

Via homolog UniProt P0A0J7 Formula C₁₆H₁₄O₄
Tanimoto 0.82
Mol. weight 270.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6897536
UniProt (similar protein)
P0A0J7
Tanimoto
0.816
Target protein
KP13_03698

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 270.28 Da
LogP (Crippen) 3.00
H-bond donors 2
H-bond acceptors 4
TPSA 66.76 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 20
Fraction sp³ C 0.06
Formula C₁₆H₁₄O₄

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 66.8
  • −1 ≤ LogP ≤ 5 3.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 270.3
  • LogP ≤ 5 3.00
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 66.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1O
InChI 
InChI=1S/C16H14O4/c1-20-16-9-3-11(10-15(16)19)2-8-14(18)12-4-6-13(17)7-5-12/h2-10,17,19H,1H3/b8-2+
InChIKey 
IRCOHSKVGOLJCA-KRXBUXKQSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL2158995
Homolog
P0A0J7

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_03698.

ChEMBL 85

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)