Ligand profile

ZINC1656021

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P42799 Formula C₈H₁₂NO₅P
Tanimoto 0.69
Mol. weight 233.16 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1656021
UniProt (similar protein)
P42799
Tanimoto
0.692
Target protein
HT085_RS00200

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 233.16 Da
LogP (Crippen) 1.01
H-bond donors 3
H-bond acceptors 4
TPSA 99.88 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.38
Formula C₈H₁₂NO₅P

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 99.9
  • −1 ≤ LogP ≤ 5 1.01
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 233.2
  • LogP ≤ 5 1.01
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 99.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ncc(COP(=O)(O)O)c(C)c1O
InChI 
InChI=1S/C8H12NO5P/c1-5-7(4-14-15(11,12)13)3-9-6(2)8(5)10/h3,10H,4H2,1-2H3,(H2,11,12,13)
InChIKey 
RBCOYOYDYNXAFA-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
PMP
Homolog
P42799

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)