Ligand profile

ZINC390893

Virtual-screening candidate from ZINC.

Bound to: KP13_00829 — Flavohemoprotein

Via homolog UniProt A6ZUP2 Formula C₁₁H₁₀Cl₂N₂O
Tanimoto 0.60
Mol. weight 257.12 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC390893
UniProt (similar protein)
A6ZUP2
Tanimoto
0.604
Target protein
KP13_00829

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 257.12 Da
LogP (Crippen) 2.92
H-bond donors 1
H-bond acceptors 3
TPSA 38.05 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.18
Formula C₁₁H₁₀Cl₂N₂O

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 38.0
  • −1 ≤ LogP ≤ 5 2.92
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 257.1
  • LogP ≤ 5 2.92
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 38.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O[C@H](Cn1ccnc1)c1ccc(Cl)cc1Cl
InChI 
InChI=1S/C11H10Cl2N2O/c12-8-1-2-9(10(13)5-8)11(16)6-15-4-3-14-7-15/h1-5,7,11,16H,6H2/t11-/m1/s1
InChIKey 
UKVLTPAGJIYSGN-LLVKDONJSA-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)