Ligand profile

ZINC9514424

Virtual-screening candidate from ZINC.

Bound to: KP13_04549 — NAD-dependent malic enzyme

Via homolog UniProt Q4DJ68 Formula C₂₅H₂₁N₃O₆S
Tanimoto 0.66
Mol. weight 491.53 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC9514424
UniProt (similar protein)
Q4DJ68
Tanimoto
0.655
Target protein
KP13_04549

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 491.53 Da
LogP (Crippen) 4.59
H-bond donors 3
H-bond acceptors 6
TPSA 126.74 Ų
Rotatable bonds 8
Aromatic rings 4 / 4
Heavy atoms 35
Fraction sp³ C 0.04
Formula C₂₅H₂₁N₃O₆S

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 126.7
  • −1 ≤ LogP ≤ 5 4.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 491.5
  • LogP ≤ 5 4.59
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 126.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(NS(=O)(=O)c2cccc(NC(=O)c3ccc(NC(=O)c4ccco4)cc3)c2)cc1
InChI 
InChI=1S/C25H21N3O6S/c1-33-21-13-11-19(12-14-21)28-35(31,32)22-5-2-4-20(16-22)27-24(29)17-7-9-18(10-8-17)26-25(30)23-6-3-15-34-23/h2-16,28H,1H3,(H,26,30)(H,27,29)
InChIKey 
NOMCQQXXHNHKBX-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)