Ligand profile

1U0

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: HT085_RS00175 — 1-deoxy-D-xylulose-5-phosphate synthase

Via homolog PDB 4kxy UniProt P29401 Formula C₁₅H₂₃N₃O₉P₂S
Mol. weight 483.38 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
1U0
PDB
4kxy
UniProt (similar protein)
P29401
Target protein
HT085_RS00175

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 483.38 Da
LogP (Crippen) 1.12
H-bond donors 6
H-bond acceptors 10
TPSA 205.55 Ų
Rotatable bonds 10
Aromatic rings 2 / 2
Heavy atoms 30
Fraction sp³ C 0.47
Formula C₁₅H₂₃N₃O₉P₂S

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 205.5
  • −1 ≤ LogP ≤ 5 1.12
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 483.4
  • LogP ≤ 5 1.12
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 205.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(sc(c1Cc2cnc(nc2N)C)[C@@H](CO)O)CCOP(=O)(O)OP(=O)(O)O
InChI 
InChI=1S/C15H23N3O9P2S/c1-8-11(5-10-6-17-9(2)18-15(10)16)14(12(20)7-19)30-13(8)3-4-26-29(24,25)27-28(21,22)23/h6,12,19-20H,3-5,7H2,1-2H3,(H,24,25)(H2,16,17,18)(H2,21,22,23)/t12-/m1/s1
InChIKey 
AZNRIYLXMXTRTE-GFCCVEGCSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00456' 'PF02779

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_RS00175.

PDB 9

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

Ligand PDB entry

ChEMBL 30

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)