Ligand profile

ZINC9422251

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00165 — class II fructose-bisphosphate aldolase

Via homolog UniProt A8B2U2 Formula C₁₄H₁₅N₅O₃

Tanimoto 0.80

Mol. weight 301.31 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC9422251
UniProt (similar protein): A8B2U2
Tanimoto: 0.796
Target protein: HT085_RS00165

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 301.31 Da

LogP (Crippen) 0.25

H-bond donors 2

H-bond acceptors 7

TPSA 115.89 Å²

Rotatable bonds 4

Aromatic rings 3 / 3

Heavy atoms 22

Fraction sp³ C 0.29

Formula C₁₄H₁₅N₅O₃

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 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 115.9
−1 ≤ LogP ≤ 5 0.25

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 301.3
LogP ≤ 5 0.25
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 7

Veber's rules Pass

Rotatable bonds ≤ 10 4
TPSA ≤ 140 Å² 115.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COCCCn1c(=O)[nH]c2nc3cc(N)ccc3nc2c1=O

InChI

InChI=1S/C14H15N5O3/c1-22-6-2-5-19-13(20)11-12(18-14(19)21)17-10-7-8(15)3-4-9(10)16-11/h3-4,7H,2,5-6,15H2,1H3,(H,17,18,21)

InChIKey

DRNLPFDLGJNVLZ-UHFFFAOYSA-N

Provenance

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

Method: LigQ nearest_k
Query: CHEMBL1501987
Homolog: A8B2U2

External resources

Open this ligand in third-party databases and cheminformatics tools.

ZINC ZINC15 ZINC9422251 →
ZINC ZINC20 ZINC9422251 →
UniProt UniProt A8B2U2 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC9422251”) →

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00165.

PDB 6

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

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)