Ligand profile

ZINC1637808

Virtual-screening candidate from ZINC.

Bound to: KP13_03500 — Protein moaE

Via homolog UniProt P16544 Formula C₁₁H₇BrO₃
Tanimoto 0.53
Mol. weight 267.08 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1637808
UniProt (similar protein)
P16544
Tanimoto
0.528
Target protein
KP13_03500

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 267.08 Da
LogP (Crippen) 2.36
H-bond donors 1
H-bond acceptors 3
TPSA 54.37 Ų
Rotatable bonds 0
Aromatic rings 1 / 2
Heavy atoms 15
Fraction sp³ C 0.09
Formula C₁₁H₇BrO₃

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 54.4
  • −1 ≤ LogP ≤ 5 2.36
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 267.1
  • LogP ≤ 5 2.36
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 54.4
PAINS Alert

Matches PAINS filter: quinone_A(370). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(O)c2c(c1)C(=O)C=C(Br)C2=O
InChI 
InChI=1S/C11H7BrO3/c1-5-2-6-8(13)4-7(12)11(15)10(6)9(14)3-5/h2-4,14H,1H3
InChIKey 
JTXZJKMQLWGQLZ-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
EMO
Homolog
P16544

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_03500.

PDB 9

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)