Ligand profile

ZINC241850

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P24630 Formula C₂₀H₁₆N₂O₄
Tanimoto 0.57
Mol. weight 348.36 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC241850
UniProt (similar protein)
P24630
Tanimoto
0.567
Target protein
HT085_RS00200

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 348.36 Da
LogP (Crippen) 3.29
H-bond donors 2
H-bond acceptors 6
TPSA 104.64 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 26
Fraction sp³ C 0.00
Formula C₂₀H₁₆N₂O₄

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 104.6
  • −1 ≤ LogP ≤ 5 3.29
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 348.4
  • LogP ≤ 5 3.29
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 104.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1cccc(C(=O)Oc2ccc(OC(=O)c3cccc(N)c3)cc2)c1
InChI 
InChI=1S/C20H16N2O4/c21-15-5-1-3-13(11-15)19(23)25-17-7-9-18(10-8-17)26-20(24)14-4-2-6-16(22)12-14/h1-12H,21-22H2
InChIKey 
SLROFZGOINZDQM-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)