Ligand profile

ZINC95215251

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00200 — glutamate-1-semialdehyde 2,1-aminomutase

Via homolog UniProt P24630 Formula C₁₃H₁₁NO₃
Tanimoto 0.56
Mol. weight 229.24 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC95215251
UniProt (similar protein)
P24630
Tanimoto
0.562
Target protein
HT085_RS00200

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 229.24 Da
LogP (Crippen) 2.76
H-bond donors 2
H-bond acceptors 3
TPSA 72.55 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.00
Formula C₁₃H₁₁NO₃

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 72.5
  • −1 ≤ LogP ≤ 5 2.76
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 229.2
  • LogP ≤ 5 2.76
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 72.5
PAINS Alert

Matches PAINS filter: anil_no_alk(40). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ccc(Oc2cccc(C(=O)O)c2)cc1
InChI 
InChI=1S/C13H11NO3/c14-10-4-6-11(7-5-10)17-12-3-1-2-9(8-12)13(15)16/h1-8H,14H2,(H,15,16)
InChIKey 
ZIKOFLSRJZCPKF-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
GAB
Homolog
P24630

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00200.

PDB 6

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)