Ligand profile

ZINC36687

Virtual-screening candidate from ZINC.

Bound to: KP13_31765 — reductase SDR family protein

Via homolog UniProt V5VHN7 Formula C₁₃H₁₄BrNO₃
Tanimoto 0.56
Mol. weight 312.16 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC36687
UniProt (similar protein)
V5VHN7
Tanimoto
0.564
Target protein
KP13_31765

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 312.16 Da
LogP (Crippen) 3.13
H-bond donors 1
H-bond acceptors 4
TPSA 51.46 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.31
Formula C₁₃H₁₄BrNO₃

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 51.5
  • −1 ≤ LogP ≤ 5 3.13
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 312.2
  • LogP ≤ 5 3.13
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 51.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)c1c(C)n(C)c2cc(Br)c(O)cc12
InChI 
InChI=1S/C13H14BrNO3/c1-4-18-13(17)12-7(2)15(3)10-6-9(14)11(16)5-8(10)12/h5-6,16H,4H2,1-3H3
InChIKey 
ASDKWGKYKLXCAQ-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)