Ligand profile

ZINC1492540

Virtual-screening candidate from ZINC.

Bound to: KP13_03281 — Succinate dehydrogenase cytochrome b556 subunit

Via homolog UniProt P69054 Formula C₁₆H₁₈ClNO₄S
Tanimoto 0.56
Mol. weight 355.84 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1492540
UniProt (similar protein)
P69054
Tanimoto
0.558
Target protein
KP13_03281

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 355.84 Da
LogP (Crippen) 3.84
H-bond donors 1
H-bond acceptors 5
TPSA 64.63 Ų
Rotatable bonds 4
Aromatic rings 1 / 2
Heavy atoms 23
Fraction sp³ C 0.38
Formula C₁₆H₁₈ClNO₄S

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 64.6
  • −1 ≤ LogP ≤ 5 3.84
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 355.8
  • LogP ≤ 5 3.84
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 64.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1=C(C(=O)Nc2ccc(Cl)c(C(=O)OC(C)C)c2)SCCO1
InChI 
InChI=1S/C16H18ClNO4S/c1-9(2)22-16(20)12-8-11(4-5-13(12)17)18-15(19)14-10(3)21-6-7-23-14/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)
InChIKey 
FMQGUMRNTBJHEA-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)