Ligand profile

ZINC1848349752

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P53396 Formula C₂₀H₁₄ClF₂NO₅S
Tanimoto 1.00
Mol. weight 453.85 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1848349752
UniProt (similar protein)
P53396
Tanimoto
1.000
Target protein
KP13_03274

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 453.85 Da
LogP (Crippen) 4.58
H-bond donors 2
H-bond acceptors 5
TPSA 92.70 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 30
Fraction sp³ C 0.05
Formula C₂₀H₁₄ClF₂NO₅S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 92.7
  • −1 ≤ LogP ≤ 5 4.58
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 453.9
  • LogP ≤ 5 4.58
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 92.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c(F)cc2F)c1
InChI 
InChI=1S/C20H14ClF2NO5S/c1-29-20(26)12-7-14(21)19(25)18(8-12)30(27,28)24-17-9-13(15(22)10-16(17)23)11-5-3-2-4-6-11/h2-10,24-25H,1H3
InChIKey 
YSTSHUWHIDBZAK-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
LBG
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)