Ligand profile

ZINC754833

Virtual-screening candidate from ZINC.

Bound to: KP13_04549 — NAD-dependent malic enzyme

Via homolog UniProt Q4DJ68 Formula C₂₁H₁₈N₂O₆S
Tanimoto 0.70
Mol. weight 426.45 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC754833
UniProt (similar protein)
Q4DJ68
Tanimoto
0.698
Target protein
KP13_04549

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 426.45 Da
LogP (Crippen) 3.45
H-bond donors 3
H-bond acceptors 5
TPSA 121.80 Ų
Rotatable bonds 7
Aromatic rings 3 / 3
Heavy atoms 30
Fraction sp³ C 0.05
Formula C₂₁H₁₈N₂O₆S

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 121.8
  • −1 ≤ LogP ≤ 5 3.45
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 426.5
  • LogP ≤ 5 3.45
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 121.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3cccc(C(=O)O)c3)c2)cc1
InChI 
InChI=1S/C21H18N2O6S/c1-29-18-10-8-16(9-11-18)23-30(27,28)19-7-3-4-14(13-19)20(24)22-17-6-2-5-15(12-17)21(25)26/h2-13,23H,1H3,(H,22,24)(H,25,26)
InChIKey 
QIPSUZNNASKBCV-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
SEV
Homolog
Q4DJ68

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_04549.

PDB 13

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

Ligand PDB entry

ChEMBL 2

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)