Ligand profile

ZINC970403

Virtual-screening candidate from ZINC.

Bound to: KP13_31765 — reductase SDR family protein

Via homolog UniProt V5VHN7 Formula C₂₀H₁₈BrNO₄
Tanimoto 0.56
Mol. weight 416.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC970403
UniProt (similar protein)
V5VHN7
Tanimoto
0.557
Target protein
KP13_31765

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 416.27 Da
LogP (Crippen) 4.80
H-bond donors 0
H-bond acceptors 5
TPSA 57.53 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 26
Fraction sp³ C 0.20
Formula C₂₀H₁₈BrNO₄

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 57.5
  • −1 ≤ LogP ≤ 5 4.80
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 416.3
  • LogP ≤ 5 4.80
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 57.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)c1c(C)n(-c2ccccc2)c2cc(Br)c(OC(C)=O)cc12
InChI 
InChI=1S/C20H18BrNO4/c1-4-25-20(24)19-12(2)22(14-8-6-5-7-9-14)17-11-16(21)18(10-15(17)19)26-13(3)23/h5-11H,4H2,1-3H3
InChIKey 
ZHZQKNCOBVEWIG-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
MLH
Homolog
V5VHN7

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_31765.

PDB 8

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)