Ligand profile

ZINC12541977

Virtual-screening candidate from ZINC.

Bound to: KP13_04549 — NAD-dependent malic enzyme

Via homolog UniProt Q4DJ68 Formula C₂₄H₂₁N₃O₄S
Tanimoto 0.67
Mol. weight 447.52 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12541977
UniProt (similar protein)
Q4DJ68
Tanimoto
0.667
Target protein
KP13_04549

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 447.52 Da
LogP (Crippen) 4.54
H-bond donors 2
H-bond acceptors 5
TPSA 89.43 Ų
Rotatable bonds 7
Aromatic rings 4 / 4
Heavy atoms 32
Fraction sp³ C 0.04
Formula C₂₄H₂₁N₃O₄S

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 89.4
  • −1 ≤ LogP ≤ 5 4.54
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 447.5
  • LogP ≤ 5 4.54
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 89.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(NS(=O)(=O)c2cccc(NC(=O)c3cccc(-n4cccc4)c3)c2)cc1
InChI 
InChI=1S/C24H21N3O4S/c1-31-22-12-10-19(11-13-22)26-32(29,30)23-9-5-7-20(17-23)25-24(28)18-6-4-8-21(16-18)27-14-2-3-15-27/h2-17,26H,1H3,(H,25,28)
InChIKey 
CEMHBVWCLXWOJA-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)