Ligand profile

ZINC2004116

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00350 — bifunctional riboflavin kinase/FAD synthetase

Via homolog UniProt Q969G6 Formula C₁₆H₁₇ClN₄O₆
Tanimoto 0.86
Mol. weight 396.79 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2004116
UniProt (similar protein)
Q969G6
Tanimoto
0.860
Target protein
HT085_RS00350

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 396.79 Da
LogP (Crippen) -1.38
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 0.38
Formula C₁₆H₁₇ClN₄O₆

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 -1.38
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 396.8
  • LogP ≤ 5 -1.38
  • 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(cc1Cl)nc1c(=O)[nH]c(=O)nc-1n2C[C@H](O)[C@H](O)[C@H](O)CO
InChI 
InChI=1S/C16H17ClN4O6/c1-6-2-9-8(3-7(6)17)18-12-14(19-16(27)20-15(12)26)21(9)4-10(23)13(25)11(24)5-22/h2-3,10-11,13,22-25H,4-5H2,1H3,(H,20,26,27)/t10-,11+,13-/m0/s1
InChIKey 
MQQMUVNIJRTNJX-LOWVWBTDSA-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)