Ligand profile

CHEMBL3617746

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 C₃₀H₃₂FN₅O₃

pchembl 7.52 ~30.2 nM

Mol. weight 529.62 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3617746
UniProt (similar protein): P49327
pchembl: 7.520 (~30.2 nM)
Target protein: VK055_1250

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 529.62 Da

LogP (Crippen) 3.63

H-bond donors 1

H-bond acceptors 6

TPSA 91.03 Å²

Rotatable bonds 6

Aromatic rings 3 / 6

Heavy atoms 39

Fraction sp³ C 0.40

Formula C₃₀H₃₂FN₅O₃

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 91.0
−1 ≤ LogP ≤ 5 3.63

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 529.6
LogP ≤ 5 3.63
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 91.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cn1cc(-c2ccc(-c3ccc(C4=NC(C)(C)C(=O)N4C[C@@H]4CCN(C(=O)C5(O)CC5)C4)c(F)c3)cc2)cn1

InChI

InChI=1S/C30H32FN5O3/c1-29(2)27(37)36(17-19-10-13-35(16-19)28(38)30(39)11-12-30)26(33-29)24-9-8-22(14-25(24)31)20-4-6-21(7-5-20)23-15-32-34(3)18-23/h4-9,14-15,18-19,39H,10-13,16-17H2,1-3H3/t19-/m1/s1

InChIKey

PXRDSWCMKCLNIA-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
Activity: 510392
Curation: pdb_similarity_tanimoto
Binding sites: PF08242' 'PF08659

External resources

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

ChEMBL ChEMBL compound CHEMBL3617746 →
UniProt UniProt P49327 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3617746”) →

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)