Ligand profile

CHEMBL3696924

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0072 — holliday junction DNA helicase RuvB

Via homolog UniProt P55072 Formula C₂₄H₂₄N₄O

pchembl 7.37 ~42.7 nM

Mol. weight 384.48 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3696924
UniProt (similar protein): P55072
pchembl: 7.370 (~42.7 nM)
Target protein: VK055_0072

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 384.48 Da

LogP (Crippen) 4.92

H-bond donors 1

H-bond acceptors 5

TPSA 51.97 Å²

Rotatable bonds 5

Aromatic rings 4 / 5

Heavy atoms 29

Fraction sp³ C 0.25

Formula C₂₄H₂₄N₄O

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 52.0
−1 ≤ LogP ≤ 5 4.92

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 384.5
LogP ≤ 5 4.92
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 52.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COc1cc2ccccc2n1-c1nc2c(c(NCc3ccccc3)n1)CCCC2

InChI

InChI=1S/C24H24N4O/c1-29-22-15-18-11-5-8-14-21(18)28(22)24-26-20-13-7-6-12-19(20)23(27-24)25-16-17-9-3-2-4-10-17/h2-5,8-11,14-15H,6-7,12-13,16H2,1H3,(H,25,26,27)

InChIKey

OXGXATQSXZRKSZ-UHFFFAOYSA-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: PF00004' 'PF17862

External resources

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

ChEMBL ChEMBL compound CHEMBL3696924 →
UniProt UniProt P55072 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3696924”) →

Other ligands for this protein

Quick navigation to other ligands bound to VK055_0072.

PDB 9

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)