Ligand profile

ZINC2999256

Virtual-screening candidate from ZINC.

Bound to: KP13_03503 — Aldo/keto reductase family protein

Via homolog UniProt Q9X265 Formula C₁₄H₁₀BrNO₃S₂
Tanimoto 0.80
Mol. weight 384.28 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2999256
UniProt (similar protein)
Q9X265
Tanimoto
0.795
Target protein
KP13_03503

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 384.28 Da
LogP (Crippen) 3.25
H-bond donors 1
H-bond acceptors 4
TPSA 57.61 Ų
Rotatable bonds 4
Aromatic rings 1 / 2
Heavy atoms 21
Fraction sp³ C 0.07
Formula C₁₄H₁₀BrNO₃S₂

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 57.6
  • −1 ≤ LogP ≤ 5 3.25
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 384.3
  • LogP ≤ 5 3.25
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 57.6
PAINS Alert

Matches PAINS filter: ene_rhod_A(235). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CN1C(=O)/C(=C\C(Br)=C\c2ccccc2)SC1=S
InChI 
InChI=1S/C14H10BrNO3S2/c15-10(6-9-4-2-1-3-5-9)7-11-13(19)16(8-12(17)18)14(20)21-11/h1-7H,8H2,(H,17,18)/b10-6-,11-7+
InChIKey 
NQDGVWCTXRHOPT-NAKBGQTNSA-N

Provenance

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

Method
LigQ nearest_k
Query
EPR
Homolog
Q9X265

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_03503.

PDB 6

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)