Ligand profile

CHEMBL3617742

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 C₂₉H₃₀N₄O₂

pchembl 7.25 ~56.2 nM

Mol. weight 466.59 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3617742
UniProt (similar protein): P49327
pchembl: 7.250 (~56.2 nM)
Target protein: VK055_1250

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 466.59 Da

LogP (Crippen) 4.53

H-bond donors 0

H-bond acceptors 4

TPSA 65.87 Å²

Rotatable bonds 5

Aromatic rings 3 / 6

Heavy atoms 35

Fraction sp³ C 0.38

Formula C₂₉H₃₀N₄O₂

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 4.53

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 466.6
LogP ≤ 5 4.53
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

CC1(C)N=C(c2ccc(-c3ccc4cccnc4c3)cc2)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O

InChI

InChI=1S/C29H30N4O2/c1-29(2)28(35)33(18-19-13-15-32(17-19)27(34)23-10-11-23)26(31-29)22-8-5-20(6-9-22)24-12-7-21-4-3-14-30-25(21)16-24/h3-9,12,14,16,19,23H,10-11,13,15,17-18H2,1-2H3/t19-/m1/s1

InChIKey

YIALDVKIZRKENL-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: 510320
Curation: pdb_similarity_tanimoto
Binding sites: PF08242' 'PF08659

External resources

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

ChEMBL ChEMBL compound CHEMBL3617742 →
UniProt UniProt P49327 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3617742”) →

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)