Ligand profile

ZINC9715810

Virtual-screening candidate from ZINC.

Bound to: KP13_04549 — NAD-dependent malic enzyme

Via homolog UniProt Q4DJ68 Formula C₂₁H₁₇F₃N₂O₄S
Tanimoto 0.74
Mol. weight 450.44 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC9715810
UniProt (similar protein)
Q4DJ68
Tanimoto
0.736
Target protein
KP13_04549

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 450.44 Da
LogP (Crippen) 4.77
H-bond donors 2
H-bond acceptors 4
TPSA 84.50 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 31
Fraction sp³ C 0.10
Formula C₂₁H₁₇F₃N₂O₄S

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 84.5
  • −1 ≤ LogP ≤ 5 4.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 450.4
  • LogP ≤ 5 4.77
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 84.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(NS(=O)(=O)c2cccc(NC(=O)c3ccc(C(F)(F)F)cc3)c2)cc1
InChI 
InChI=1S/C21H17F3N2O4S/c1-30-18-11-9-16(10-12-18)26-31(28,29)19-4-2-3-17(13-19)25-20(27)14-5-7-15(8-6-14)21(22,23)24/h2-13,26H,1H3,(H,25,27)
InChIKey 
SYUWPMONVNNLMR-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)