Ligand profile

ZINC9217064

Virtual-screening candidate from ZINC.

Bound to: KP13_04549 — NAD-dependent malic enzyme

Via homolog UniProt Q4DJ68 Formula C₁₇H₁₃ClN₄O₃S
Tanimoto 0.79
Mol. weight 388.84 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC9217064
UniProt (similar protein)
Q4DJ68
Tanimoto
0.792
Target protein
KP13_04549

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 388.84 Da
LogP (Crippen) 3.18
H-bond donors 2
H-bond acceptors 5
TPSA 101.05 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 26
Fraction sp³ C 0.00
Formula C₁₇H₁₃ClN₄O₃S

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 101.0
  • −1 ≤ LogP ≤ 5 3.18
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 388.8
  • 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 101.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1cnccn1
InChI 
InChI=1S/C17H13ClN4O3S/c18-14-6-1-2-7-15(14)22-26(24,25)13-5-3-4-12(10-13)21-17(23)16-11-19-8-9-20-16/h1-11,22H,(H,21,23)
InChIKey 
SNTICNAARHLLFI-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)