Ligand profile

ZINC4553176

Virtual-screening candidate from ZINC.

Bound to: KP13_31914 — Fumarate hydratase class II

Via homolog UniProt P05042 Formula C₉H₅BrO₆
Tanimoto 0.67
Mol. weight 289.04 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4553176
UniProt (similar protein)
P05042
Tanimoto
0.667
Target protein
KP13_31914

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 289.04 Da
LogP (Crippen) 1.54
H-bond donors 3
H-bond acceptors 3
TPSA 111.90 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.00
Formula C₉H₅BrO₆

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 111.9
  • −1 ≤ LogP ≤ 5 1.54
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 289.0
  • LogP ≤ 5 1.54
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 111.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1Br
InChI 
InChI=1S/C9H5BrO6/c10-6-2-4(8(13)14)3(7(11)12)1-5(6)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)
InChIKey 
OXNVDGZIMMCMTP-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
PMA
Homolog
P05042

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_31914.

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)