Ligand profile

ZINC2115043

Virtual-screening candidate from ZINC.

Bound to: KP13_00989 — NADH-quinone oxidoreductase subunit F

Via homolog UniProt W5PUX0 Formula C₂₃H₂₂O₇
Tanimoto 0.82
Mol. weight 410.42 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2115043
UniProt (similar protein)
W5PUX0
Tanimoto
0.820
Target protein
KP13_00989

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 410.42 Da
LogP (Crippen) 2.68
H-bond donors 1
H-bond acceptors 7
TPSA 83.45 Ų
Rotatable bonds 4
Aromatic rings 2 / 5
Heavy atoms 30
Fraction sp³ C 0.35
Formula C₂₃H₂₂O₇

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 83.5
  • −1 ≤ LogP ≤ 5 2.68
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 410.4
  • LogP ≤ 5 2.68
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 83.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C=C(CO)[C@@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1
InChI 
InChI=1S/C23H22O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-21,24H,1,7,9-10H2,2-3H3/t16-,20+,21-/m0/s1
InChIKey 
ZJMLELXRQUXRIU-DQLDELGASA-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)