Ligand profile

ZINC831828

Virtual-screening candidate from ZINC.

Bound to: KP13_31580 — Mercuric reductase

Via homolog UniProt Q389T8 Formula C₁₈H₁₆BrClN₂O₂
Tanimoto 0.76
Mol. weight 407.70 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC831828
UniProt (similar protein)
Q389T8
Tanimoto
0.759
Target protein
KP13_31580

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 407.70 Da
LogP (Crippen) 4.73
H-bond donors 0
H-bond acceptors 4
TPSA 41.90 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 24
Fraction sp³ C 0.22
Formula C₁₈H₁₆BrClN₂O₂

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 41.9
  • −1 ≤ LogP ≤ 5 4.73
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 407.7
  • LogP ≤ 5 4.73
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 41.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)CN1C(C)=Nc2ccc(Br)cc2[C@@H]1c1ccccc1Cl
InChI 
InChI=1S/C18H16BrClN2O2/c1-11-21-16-8-7-12(19)9-14(16)18(22(11)10-17(23)24-2)13-5-3-4-6-15(13)20/h3-9,18H,10H2,1-2H3/t18-/m0/s1
InChIKey 
JFJDDFYRSYRPDO-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
WP5
Homolog
Q389T8

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_31580.

PDB 18

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

Ligand PDB entry

ChEMBL 4

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)