Ligand profile

RBF

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

Bound to: HT085_RS00350 — bifunctional riboflavin kinase/FAD synthetase

Via homolog PDB 1nb9 UniProt Q969G6 Formula C₁₇H₂₀N₄O₆
Mol. weight 376.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
RBF
PDB
1nb9
UniProt (similar protein)
Q969G6
Target protein
HT085_RS00350

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 376.37 Da
LogP (Crippen) -1.72
H-bond donors 5
H-bond acceptors 9
TPSA 161.56 Ų
Rotatable bonds 5
Aromatic rings 1 / 3
Heavy atoms 27
Fraction sp³ C 0.41
Formula C₁₇H₂₀N₄O₆

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 161.6
  • −1 ≤ LogP ≤ 5 -1.72
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 376.4
  • LogP ≤ 5 -1.72
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 161.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
InChI 
InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
InChIKey 
AUNGANRZJHBGPY-SCRDCRAPSA-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
PF01687

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_RS00350.

PDB 2

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)