Ligand profile

ZINC4430762

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00350 — bifunctional riboflavin kinase/FAD synthetase

Via homolog UniProt Q969G6 Formula C₁₆H₁₇ClN₄O₇
Tanimoto 0.72
Mol. weight 412.79 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4430762
UniProt (similar protein)
Q969G6
Tanimoto
0.717
Target protein
HT085_RS00350

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 412.79 Da
LogP (Crippen) -2.33
H-bond donors 6
H-bond acceptors 10
TPSA 181.79 Ų
Rotatable bonds 6
Aromatic rings 1 / 3
Heavy atoms 28
Fraction sp³ C 0.38
Formula C₁₆H₁₇ClN₄O₇

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 -2.33
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 412.8
  • LogP ≤ 5 -2.33
  • 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)c3ccc(Cl)cc3nc-2c(=O)[nH]1
InChI 
InChI=1S/C16H17ClN4O7/c17-6-1-2-8-7(3-6)18-11-14(19-16(28)20-15(11)27)21(8)4-9(23)12(25)13(26)10(24)5-22/h1-3,9-10,12-13,22-26H,4-5H2,(H,20,27,28)/t9-,10-,12+,13-/m1/s1
InChIKey 
ATUPVFGMRCAOBV-VCDKRKBESA-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)