Ligand profile

ZINC35466166

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9KTW3 Formula C₂₂H₂₈O₆
Tanimoto 0.81
Mol. weight 388.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC35466166
UniProt (similar protein)
Q9KTW3
Tanimoto
0.811
Target protein
KP13_00869

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 388.46 Da
LogP (Crippen) 4.46
H-bond donors 2
H-bond acceptors 5
TPSA 93.06 Ų
Rotatable bonds 9
Aromatic rings 1 / 2
Heavy atoms 28
Fraction sp³ C 0.45
Formula C₂₂H₂₈O₆

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 93.1
  • −1 ≤ LogP ≤ 5 4.46
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 388.5
  • LogP ≤ 5 4.46
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 93.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC/C(C)=C/CC(=O)O)C(=O)OC2
InChI 
InChI=1S/C22H28O6/c1-13(6-5-7-14(2)9-11-18(23)24)8-10-16-20(25)19-17(12-28-22(19)26)15(3)21(16)27-4/h8-9,25H,5-7,10-12H2,1-4H3,(H,23,24)/b13-8+,14-9+
InChIKey 
GZKFTUAJVWYPKK-UQNWOCKMSA-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)