Ligand profile

ZINC4096530

Virtual-screening candidate from ZINC.

Bound to: KP13_03773 — Imidazole glycerol phosphate synthase subunit

Via homolog UniProt P10372 Formula C₁₀H₁₅N₄O₉P
Tanimoto 0.67
Mol. weight 366.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4096530
UniProt (similar protein)
P10372
Tanimoto
0.667
Target protein
KP13_03773

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 366.22 Da
LogP (Crippen) -2.72
H-bond donors 6
H-bond acceptors 9
TPSA 206.46 Ų
Rotatable bonds 7
Aromatic rings 1 / 2
Heavy atoms 24
Fraction sp³ C 0.50
Formula C₁₀H₁₅N₄O₉P

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 206.5
  • −1 ≤ LogP ≤ 5 -2.72
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 366.2
  • LogP ≤ 5 -2.72
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 206.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1NC=O
InChI 
InChI=1S/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
InChIKey 
ABCOOORLYAOBOZ-KQYNXXCUSA-N

Provenance

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

Method
LigQ nearest_k
Query
2ER
Homolog
P10372

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_03773.

PDB 7

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

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)