Ligand profile

ZINC12739009

Virtual-screening candidate from ZINC.

Bound to: KP13_04549 — NAD-dependent malic enzyme

Via homolog UniProt Q4DJ68 Formula C₁₇H₁₄FN₃O₄S
Tanimoto 0.66
Mol. weight 375.38 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12739009
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 375.38 Da
LogP (Crippen) 3.18
H-bond donors 2
H-bond acceptors 5
TPSA 101.30 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 26
Fraction sp³ C 0.06
Formula C₁₇H₁₄FN₃O₄S

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 101.3
  • −1 ≤ LogP ≤ 5 3.18
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 375.4
  • LogP ≤ 5 3.18
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 101.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(C(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3F)c2)no1
InChI 
InChI=1S/C17H14FN3O4S/c1-11-9-16(20-25-11)17(22)19-12-5-4-6-13(10-12)26(23,24)21-15-8-3-2-7-14(15)18/h2-10,21H,1H3,(H,19,22)
InChIKey 
LQJLNVLSEYARHH-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
SWV
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)