Ligand profile

ZINC17425591

Virtual-screening candidate from ZINC.

Bound to: KP13_00511 — Fumarate reductase subunit D

Via homolog UniProt P0A8Q3 Formula C₂₀H₂₂O₃
Tanimoto 0.74
Mol. weight 310.39 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC17425591
UniProt (similar protein)
P0A8Q3
Tanimoto
0.738
Target protein
KP13_00511

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 310.39 Da
LogP (Crippen) 4.96
H-bond donors 1
H-bond acceptors 3
TPSA 54.37 Ų
Rotatable bonds 5
Aromatic rings 1 / 2
Heavy atoms 23
Fraction sp³ C 0.30
Formula C₂₀H₂₂O₃

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 4.96
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 310.4
  • LogP ≤ 5 4.96
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • 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 
CC(C)=CCC/C(C)=C\CC1=C(O)C(=O)c2ccccc2C1=O
InChI 
InChI=1S/C20H22O3/c1-13(2)7-6-8-14(3)11-12-17-18(21)15-9-4-5-10-16(15)19(22)20(17)23/h4-5,7,9-11,23H,6,8,12H2,1-3H3/b14-11-
InChIKey 
WVKJMOFCZSHXHM-KAMYIIQDSA-N

Provenance

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

Method
LigQ nearest_k
Query
MQ7
Homolog
P0A8Q3

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_00511.

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)