Ligand profile

970

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_00989 — NADH-quinone oxidoreductase subunit F

Via homolog PDB 6zkl UniProt W5PUX0 Formula C₂₃H₂₂O₆
Mol. weight 394.42 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
970
PDB
6zkl
UniProt (similar protein)
W5PUX0
Target protein
KP13_00989

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 394.42 Da
LogP (Crippen) 3.70
H-bond donors 0
H-bond acceptors 6
TPSA 63.22 Ų
Rotatable bonds 3
Aromatic rings 2 / 5
Heavy atoms 29
Fraction sp³ C 0.35
Formula C₂₃H₂₂O₆

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 63.2
  • −1 ≤ LogP ≤ 5 3.70
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 394.4
  • LogP ≤ 5 3.70
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 63.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=C)[C@H]1Cc2c(ccc3c2O[C@@H]4COc5cc(c(cc5[C@@H]4C3=O)OC)OC)O1
InChI 
InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
InChIKey 
JUVIOZPCNVVQFO-HBGVWJBISA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00146' 'PF00361' 'PF06444

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 19

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)