Ligand profile

ZINC43763773

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00350 — bifunctional riboflavin kinase/FAD synthetase

Via homolog UniProt Q969G6 Formula C₁₇H₁₉ClN₄O₆
Tanimoto 0.76
Mol. weight 410.81 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC43763773
UniProt (similar protein)
Q969G6
Tanimoto
0.759
Target protein
HT085_RS00350

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 410.81 Da
LogP (Crippen) -1.12
H-bond donors 5
H-bond acceptors 9
TPSA 161.56 Ų
Rotatable bonds 6
Aromatic rings 1 / 3
Heavy atoms 28
Fraction sp³ C 0.41
Formula C₁₇H₁₉ClN₄O₆

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 -1.12
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 410.8
  • LogP ≤ 5 -1.12
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 161.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1Cl
InChI 
InChI=1S/C17H19ClN4O6/c1-2-7-3-9-10(4-8(7)18)22(5-11(24)14(26)12(25)6-23)15-13(19-9)16(27)21-17(28)20-15/h3-4,11-12,14,23-26H,2,5-6H2,1H3,(H,21,27,28)/t11-,12+,14-/m0/s1
InChIKey 
YJDBQBUHLDNPPK-SCRDCRAPSA-N

Provenance

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

Method
LigQ nearest_k
Query
RBF
Homolog
Q969G6

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 3

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)