Ligand profile

CHEMBL4127608

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 C₂₉H₃₁N₅O₂

pchembl 7.29 ~51.3 nM

Mol. weight 481.60 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4127608
UniProt (similar protein): P49327
pchembl: 7.290 (~51.3 nM)
Target protein: VK055_1250

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 481.60 Da

LogP (Crippen) 3.93

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 0.45

Formula C₂₉H₃₁N₅O₂

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 3.93

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 481.6
LogP ≤ 5 3.93
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

Cc1cc(-c2ccc3c(cnn3C)c2)ccc1C1=NC2(CC2)C(=O)N1C[C@@H]1CCN(C(=O)C2CC2)C1

InChI

InChI=1S/C29H31N5O2/c1-18-13-21(22-6-8-25-23(14-22)15-30-32(25)2)5-7-24(18)26-31-29(10-11-29)28(36)34(26)17-19-9-12-33(16-19)27(35)20-3-4-20/h5-8,13-15,19-20H,3-4,9-12,16-17H2,1-2H3/t19-/m1/s1

InChIKey

GLFXIUHANULYHY-LJQANCHMSA-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 CHEMBL4127608 →
UniProt UniProt P49327 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4127608”) →

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)