Ligand profile

ZINC4430765

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00350 — bifunctional riboflavin kinase/FAD synthetase

Via homolog UniProt Q969G6 Formula C₁₆H₁₆Cl₂N₄O₇
Tanimoto 0.76
Mol. weight 447.23 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4430765
UniProt (similar protein)
Q969G6
Tanimoto
0.765
Target protein
HT085_RS00350

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 447.23 Da
LogP (Crippen) -1.67
H-bond donors 6
H-bond acceptors 10
TPSA 181.79 Ų
Rotatable bonds 6
Aromatic rings 1 / 3
Heavy atoms 29
Fraction sp³ C 0.38
Formula C₁₆H₁₆Cl₂N₄O₇

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 181.8
  • −1 ≤ LogP ≤ 5 -1.67
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 447.2
  • LogP ≤ 5 -1.67
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 181.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1nc2n(C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c3cc(Cl)c(Cl)cc3nc-2c(=O)[nH]1
InChI 
InChI=1S/C16H16Cl2N4O7/c17-5-1-7-8(2-6(5)18)22(3-9(24)12(26)13(27)10(25)4-23)14-11(19-7)15(28)21-16(29)20-14/h1-2,9-10,12-13,23-27H,3-4H2,(H,21,28,29)/t9-,10+,12-,13+/m0/s1
InChIKey 
LHNVPCMZPVIZRT-JULQROHOSA-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)