Ligand profile

ZINC2561223

Virtual-screening candidate from ZINC.

Bound to: KP13_03796 — dTDP-4-dehydrorhamnose reductase in cps region

Via homolog UniProt Q9NZL9 Formula C₁₄H₁₁BrO₂
Tanimoto 0.71
Mol. weight 291.14 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2561223
UniProt (similar protein)
Q9NZL9
Tanimoto
0.708
Target protein
KP13_03796

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 291.14 Da
LogP (Crippen) 4.03
H-bond donors 2
H-bond acceptors 2
TPSA 40.46 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.00
Formula C₁₄H₁₁BrO₂

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 40.5
  • −1 ≤ LogP ≤ 5 4.03
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 291.1
  • LogP ≤ 5 4.03
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 40.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Oc1cc(O)cc(/C=C/c2ccc(Br)cc2)c1
InChI 
InChI=1S/C14H11BrO2/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,16-17H/b2-1+
InChIKey 
NCJVLKFAQIWASE-OWOJBTEDSA-N

Provenance

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

Method
LigQ nearest_k
Query
STL
Homolog
Q9NZL9

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_03796.

PDB 3

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

Ligand PDB entry

ChEMBL 2

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)