Ligand profile

ZINC810883759

Virtual-screening candidate from ZINC.

Bound to: KP13_00829 — Flavohemoprotein

Via homolog UniProt A6ZUP2 Formula C₁₆H₁₆Cl₂N₂O₃
Tanimoto 0.58
Mol. weight 355.22 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC810883759
UniProt (similar protein)
A6ZUP2
Tanimoto
0.579
Target protein
KP13_00829

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 355.22 Da
LogP (Crippen) 3.84
H-bond donors 0
H-bond acceptors 5
TPSA 61.19 Ų
Rotatable bonds 7
Aromatic rings 2 / 2
Heavy atoms 23
Fraction sp³ C 0.31
Formula C₁₆H₁₆Cl₂N₂O₃

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 61.2
  • −1 ≤ LogP ≤ 5 3.84
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 355.2
  • LogP ≤ 5 3.84
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 61.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)CCC(=O)O[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl
InChI 
InChI=1S/C16H16Cl2N2O3/c1-11(21)2-5-16(22)23-15(9-20-7-6-19-10-20)13-4-3-12(17)8-14(13)18/h3-4,6-8,10,15H,2,5,9H2,1H3/t15-/m0/s1
InChIKey 
ZQYMGGPWSGRFKG-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)