Ligand profile

ZINC13759728

Virtual-screening candidate from ZINC.

Bound to: KP13_00869 — Inosine-5'-monophosphate dehydrogenase

Via homolog UniProt Q9KTW3 Formula C₁₆H₁₈O₆
Tanimoto 0.80
Mol. weight 306.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13759728
UniProt (similar protein)
Q9KTW3
Tanimoto
0.796
Target protein
KP13_00869

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 306.31 Da
LogP (Crippen) 2.43
H-bond donors 3
H-bond acceptors 5
TPSA 104.06 Ų
Rotatable bonds 5
Aromatic rings 1 / 2
Heavy atoms 22
Fraction sp³ C 0.38
Formula C₁₆H₁₈O₆

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 104.1
  • −1 ≤ LogP ≤ 5 2.43
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 306.3
  • LogP ≤ 5 2.43
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 104.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C/C(=C\Cc1c(O)c(C)c2c(c1O)C(=O)OC2)CCC(=O)O
InChI 
InChI=1S/C16H18O6/c1-8(4-6-12(17)18)3-5-10-14(19)9(2)11-7-22-16(21)13(11)15(10)20/h3,19-20H,4-7H2,1-2H3,(H,17,18)/b8-3+
InChIKey 
MHSRNZSBNXFMLF-FPYGCLRLSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
MOA
Homolog
Q9KTW3

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_00869.

PDB 14

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 19

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)