Ligand profile

ZINC230121201

Virtual-screening candidate from ZINC.

Bound to: KP13_00989 — NADH-quinone oxidoreductase subunit F

Via homolog UniProt W5PUX0 Formula C₂₂H₂₀O₇
Tanimoto 0.86
Mol. weight 396.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC230121201
UniProt (similar protein)
W5PUX0
Tanimoto
0.860
Target protein
KP13_00989

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 396.40 Da
LogP (Crippen) 2.72
H-bond donors 0
H-bond acceptors 7
TPSA 80.29 Ų
Rotatable bonds 3
Aromatic rings 2 / 5
Heavy atoms 29
Fraction sp³ C 0.36
Formula C₂₂H₂₀O₇

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 80.3
  • −1 ≤ LogP ≤ 5 2.72
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 396.4
  • LogP ≤ 5 2.72
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 80.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@H]1CO2)C[C@H](C(C)=O)O4
InChI 
InChI=1S/C22H20O7/c1-10(23)15-7-13-14(28-15)5-4-11-21(24)20-12-6-17(25-2)18(26-3)8-16(12)27-9-19(20)29-22(11)13/h4-6,8,15,19-20H,7,9H2,1-3H3/t15-,19+,20+/m1/s1
InChIKey 
WRYWOZVGRJAOJE-XPGWFJOJSA-N

Provenance

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

Method
LigQ nearest_k
Query
970
Homolog
W5PUX0

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_00989.

PDB 20

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)