Ligand profile

CHEMBL4129012

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1250 — NAD(P)H quinone oxidoreductase, PIG3 family protein

Via homolog UniProt P49327 Formula C₂₈H₂₈FN₅O₂

pchembl 7.66 ~21.9 nM

Mol. weight 485.56 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4129012
UniProt (similar protein): P49327
pchembl: 7.660 (~21.9 nM)
Target protein: VK055_1250

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 485.56 Da

LogP (Crippen) 3.76

H-bond donors 0

H-bond acceptors 5

TPSA 70.80 Å²

Rotatable bonds 5

Aromatic rings 3 / 7

Heavy atoms 36

Fraction sp³ C 0.43

Formula C₂₈H₂₈FN₅O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 70.8
−1 ≤ LogP ≤ 5 3.76

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 485.6
LogP ≤ 5 3.76
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 70.8

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cn1ncc2cc(-c3ccc(C4=NC5(CC5)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)c(F)c3)ccc21

InChI

InChI=1S/C28H28FN5O2/c1-32-24-7-5-19(12-21(24)14-30-32)20-4-6-22(23(29)13-20)25-31-28(9-10-28)27(36)34(25)16-17-8-11-33(15-17)26(35)18-2-3-18/h4-7,12-14,17-18H,2-3,8-11,15-16H2,1H3/t17-/m1/s1

InChIKey

GSUZLBGSUQRQJA-QGZVFWFLSA-N

Provenance

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

Method: LigQ nearest_k
Source: ChEMBL
Curation: pdb_similarity_tanimoto
Binding sites: PF08242' 'PF08659

External resources

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

ChEMBL ChEMBL compound CHEMBL4129012 →
UniProt UniProt P49327 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4129012”) →

Other ligands for this protein

Quick navigation to other ligands bound to VK055_1250.

PDB 15

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

Ligand PDB entry

ChEMBL 99

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

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)