Ligand profile

ZINC2635861

Virtual-screening candidate from ZINC.

Bound to: KP13_04549 — NAD-dependent malic enzyme

Via homolog UniProt Q4DJ68 Formula C₁₄H₁₀F₃NO₅S
Tanimoto 0.65
Mol. weight 361.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2635861
UniProt (similar protein)
Q4DJ68
Tanimoto
0.654
Target protein
KP13_04549

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 361.30 Da
LogP (Crippen) 3.08
H-bond donors 2
H-bond acceptors 4
TPSA 92.70 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 24
Fraction sp³ C 0.07
Formula C₁₄H₁₀F₃NO₅S

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 92.7
  • −1 ≤ LogP ≤ 5 3.08
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 361.3
  • LogP ≤ 5 3.08
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 92.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1cccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)c1
InChI 
InChI=1S/C14H10F3NO5S/c15-14(16,17)23-11-6-4-10(5-7-11)18-24(21,22)12-3-1-2-9(8-12)13(19)20/h1-8,18H,(H,19,20)
InChIKey 
LTPRULXNJZKLJL-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
SZD
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)