Ligand profile

ZINC2386384549

Virtual-screening candidate from ZINC.

Bound to: KP13_03694 — hypothetical protein

Via homolog UniProt Q9RA02 Formula C₁₈H₂₁ClO₂
Tanimoto 0.73
Mol. weight 304.82 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2386384549
UniProt (similar protein)
Q9RA02
Tanimoto
0.727
Target protein
KP13_03694

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 304.82 Da
LogP (Crippen) 3.83
H-bond donors 0
H-bond acceptors 2
TPSA 34.14 Ų
Rotatable bonds 0
Aromatic rings 0 / 4
Heavy atoms 21
Fraction sp³ C 0.67
Formula C₁₈H₂₁ClO₂

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 34.1
  • −1 ≤ LogP ≤ 5 3.83
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 304.8
  • LogP ≤ 5 3.83
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 34.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43Cl)[C@@H]1CCC2=O
InChI 
InChI=1S/C18H21ClO2/c1-17-8-7-15-13(14(17)4-5-16(17)21)3-2-11-10-12(20)6-9-18(11,15)19/h6,9-10,13-15H,2-5,7-8H2,1H3/t13-,14-,15-,17-,18+/m0/s1
InChIKey 
DMUVDGYKPICJEM-FTAMUGHTSA-N

Provenance

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

Method
LigQ nearest_k
Query
ANB
Homolog
Q9RA02

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_03694.

PDB 6

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)