Ligand profile

ZINC57539

Virtual-screening candidate from ZINC.

Bound to: KP13_02907 — Succinate-semialdehyde dehydrogenase [NADP+]

Via homolog UniProt P51647 Formula C₁₀H₁₀ClNO₅S
Tanimoto 1.00
Mol. weight 291.71 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC57539
UniProt (similar protein)
P51647
Tanimoto
1.000
Target protein
KP13_02907

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 291.71 Da
LogP (Crippen) 1.36
H-bond donors 0
H-bond acceptors 5
TPSA 80.75 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 18
Fraction sp³ C 0.20
Formula C₁₀H₁₀ClNO₅S

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 80.8
  • −1 ≤ LogP ≤ 5 1.36
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 291.7
  • LogP ≤ 5 1.36
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 80.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)ON(C(C)=O)S(=O)(=O)c1ccc(Cl)cc1
InChI 
InChI=1S/C10H10ClNO5S/c1-7(13)12(17-8(2)14)18(15,16)10-5-3-9(11)4-6-10/h3-6H,1-2H3
InChIKey 
GWYBSWWLKXEDLB-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
CHEMBL331385
Homolog
P51647

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_02907.

PDB 8

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

Ligand PDB entry

ChEMBL 8

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)