Ligand profile

ZINC67665220

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9KTW3 Formula C₁₉H₂₅NO₅
Tanimoto 0.79
Mol. weight 347.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC67665220
UniProt (similar protein)
Q9KTW3
Tanimoto
0.792
Target protein
KP13_00869

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 347.41 Da
LogP (Crippen) 2.74
H-bond donors 1
H-bond acceptors 5
TPSA 76.07 Ų
Rotatable bonds 6
Aromatic rings 1 / 2
Heavy atoms 25
Fraction sp³ C 0.47
Formula C₁₉H₂₅NO₅

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 76.1
  • −1 ≤ LogP ≤ 5 2.74
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 347.4
  • LogP ≤ 5 2.74
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 76.1
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(=O)N(C)C)C(=O)OC2
InChI 
InChI=1S/C19H25NO5/c1-11(7-9-15(21)20(3)4)6-8-13-17(22)16-14(10-25-19(16)23)12(2)18(13)24-5/h6,22H,7-10H2,1-5H3/b11-6+
InChIKey 
JHEWUGRKJIGBJZ-IZZDOVSWSA-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)