Ligand profile

CHEMBL4126247

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 C₂₉H₂₈N₄O₂

pchembl 7.70 ~20.0 nM

Mol. weight 464.57 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4126247
UniProt (similar protein): P49327
pchembl: 7.700 (~20.0 nM)
Target protein: VK055_1250

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 464.57 Da

LogP (Crippen) 4.28

H-bond donors 0

H-bond acceptors 4

TPSA 65.87 Å²

Rotatable bonds 5

Aromatic rings 3 / 7

Heavy atoms 35

Fraction sp³ C 0.38

Formula C₂₉H₂₈N₄O₂

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 65.9
−1 ≤ LogP ≤ 5 4.28

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 464.6
LogP ≤ 5 4.28
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 4

Veber's rules Pass

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 65.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3ccc4cnccc4c3)cc2)C1

InChI

InChI=1S/C29H28N4O2/c34-27(22-5-6-22)32-14-10-19(17-32)18-33-26(31-29(11-12-29)28(33)35)21-3-1-20(2-4-21)23-7-8-25-16-30-13-9-24(25)15-23/h1-4,7-9,13,15-16,19,22H,5-6,10-12,14,17-18H2/t19-/m1/s1

InChIKey

PLLRQMALCFAXDH-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 CHEMBL4126247 →
UniProt UniProt P49327 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4126247”) →

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)