Ligand profile

ZINC212541342

Virtual-screening candidate from ZINC.

Bound to: KP13_00829 — Flavohemoprotein

Via homolog UniProt A6ZUP2 Formula C₁₅H₁₄Cl₃NO
Tanimoto 0.57
Mol. weight 330.64 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC212541342
UniProt (similar protein)
A6ZUP2
Tanimoto
0.574
Target protein
KP13_00829

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 330.64 Da
LogP (Crippen) 4.86
H-bond donors 1
H-bond acceptors 2
TPSA 35.25 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 20
Fraction sp³ C 0.20
Formula C₁₅H₁₄Cl₃NO

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 4.86
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 330.6
  • LogP ≤ 5 4.86
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 35.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC[C@H](OCc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl
InChI 
InChI=1S/C15H14Cl3NO/c16-11-3-1-10(2-4-11)9-20-15(8-19)13-6-5-12(17)7-14(13)18/h1-7,15H,8-9,19H2/t15-/m0/s1
InChIKey 
OKCIIBHHLAAJHP-HNNXBMFYSA-N

Provenance

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

Method
LigQ nearest_k
Query
ECN
Homolog
A6ZUP2

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_00829.

PDB 9

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)