Ligand profile

ZINC95982806

Virtual-screening candidate from ZINC.

Bound to: KP13_03274 — Succinyl-CoA ligase [ADP-forming] subunit alpha

Via homolog UniProt P53396 Formula C₁₂H₇Cl₂F₂NO₃S
Tanimoto 0.58
Mol. weight 354.16 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC95982806
UniProt (similar protein)
P53396
Tanimoto
0.580
Target protein
KP13_03274

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 354.16 Da
LogP (Crippen) 3.78
H-bond donors 2
H-bond acceptors 3
TPSA 66.40 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 21
Fraction sp³ C 0.00
Formula C₁₂H₇Cl₂F₂NO₃S

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 66.4
  • −1 ≤ LogP ≤ 5 3.78
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 354.2
  • LogP ≤ 5 3.78
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 66.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(Nc1cc(Cl)cc(Cl)c1O)c1cccc(F)c1F
InChI 
InChI=1S/C12H7Cl2F2NO3S/c13-6-4-7(14)12(18)9(5-6)17-21(19,20)10-3-1-2-8(15)11(10)16/h1-5,17-18H
InChIKey 
DOMJWUZVJFAQNZ-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL5763642
Homolog
P53396

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_03274.

PDB 12

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

Ligand PDB entry

ChEMBL 56

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)