Ligand profile

ZINC2112750699

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q9KTW3 Formula C₂₁H₂₈O₅
Tanimoto 0.74
Mol. weight 360.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2112750699
UniProt (similar protein)
Q9KTW3
Tanimoto
0.741
Target protein
KP13_00869

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 360.45 Da
LogP (Crippen) 3.98
H-bond donors 2
H-bond acceptors 5
TPSA 75.99 Ų
Rotatable bonds 8
Aromatic rings 1 / 2
Heavy atoms 26
Fraction sp³ C 0.48
Formula C₂₁H₂₈O₅

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 76.0
  • −1 ≤ LogP ≤ 5 3.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 360.5
  • LogP ≤ 5 3.98
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 76.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1c(C)c2c(c(O)c1C/C=C(\C)CC/C=C(\C)CCO)C(=O)OC2
InChI 
InChI=1S/C21H28O5/c1-13(6-5-7-14(2)10-11-22)8-9-16-19(23)18-17(12-26-21(18)24)15(3)20(16)25-4/h7-8,22-23H,5-6,9-12H2,1-4H3/b13-8+,14-7+
InChIKey 
DNVWQCQBNPHAPT-CCLLZULESA-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)