Ligand profile

ZINC6895073

Virtual-screening candidate from ZINC.

Bound to: KP13_03281 — Succinate dehydrogenase cytochrome b556 subunit

Via homolog UniProt P69054 Formula C₂₀H₂₆N₂O₃S
Tanimoto 0.59
Mol. weight 374.51 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6895073
UniProt (similar protein)
P69054
Tanimoto
0.588
Target protein
KP13_03281

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 374.51 Da
LogP (Crippen) 3.57
H-bond donors 1
H-bond acceptors 4
TPSA 58.64 Ų
Rotatable bonds 4
Aromatic rings 1 / 3
Heavy atoms 26
Fraction sp³ C 0.50
Formula C₂₀H₂₆N₂O₃S

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 58.6
  • −1 ≤ LogP ≤ 5 3.57
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 374.5
  • LogP ≤ 5 3.57
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 58.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1=C(C(=O)Nc2ccc(CC(=O)N3CCCCCC3)cc2)SCCO1
InChI 
InChI=1S/C20H26N2O3S/c1-15-19(26-13-12-25-15)20(24)21-17-8-6-16(7-9-17)14-18(23)22-10-4-2-3-5-11-22/h6-9H,2-5,10-14H2,1H3,(H,21,24)
InChIKey 
HNTQPHCUBKEGJJ-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Query
CBE
Homolog
P69054

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_03281.

PDB 11

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)