Ligand profile

ZINC95918119

Virtual-screening candidate from ZINC.

Bound to: KP13_00829 — Flavohemoprotein

Via homolog UniProt A6ZUP2 Formula C₁₈H₁₇ClN₂O
Tanimoto 0.67
Mol. weight 312.80 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC95918119
UniProt (similar protein)
A6ZUP2
Tanimoto
0.673
Target protein
KP13_00829

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 312.80 Da
LogP (Crippen) 4.49
H-bond donors 0
H-bond acceptors 3
TPSA 27.05 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 22
Fraction sp³ C 0.17
Formula C₁₈H₁₇ClN₂O

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 27.1
  • −1 ≤ LogP ≤ 5 4.49
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 312.8
  • LogP ≤ 5 4.49
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 27.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccccc2)cc1
InChI 
InChI=1S/C18H17ClN2O/c19-17-8-6-15(7-9-17)13-22-18(12-21-11-10-20-14-21)16-4-2-1-3-5-16/h1-11,14,18H,12-13H2/t18-/m0/s1
InChIKey 
HHXMNSHRQAAZSE-SFHVURJKSA-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)