Ligand profile

CHEMBL4858094

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0072 — holliday junction DNA helicase RuvB

Via homolog UniProt P55072 Formula C₂₄H₂₆BN₅O₅S

pchembl 6.93 ~117.5 nM

Mol. weight 507.38 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4858094
UniProt (similar protein): P55072
pchembl: 6.930 (~117.5 nM)
Target protein: VK055_0072

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 507.38 Da

LogP (Crippen) 1.47

H-bond donors 4

H-bond acceptors 9

TPSA 138.60 Å²

Rotatable bonds 7

Aromatic rings 4 / 5

Heavy atoms 36

Fraction sp³ C 0.25

Formula C₂₄H₂₆BN₅O₅S

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 138.6
−1 ≤ LogP ≤ 5 1.47

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 507.4
LogP ≤ 5 1.47
H-bond donors ≤ 5 4
H-bond acceptors ≤ 10 9

Veber's rules Pass

Rotatable bonds ≤ 10 7
TPSA ≤ 140 Å² 138.6

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cc1cc2c(NS(C)(=O)=O)cccc2n1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)COCC2

InChI

InChI=1S/C24H26BN5O5S/c1-15-11-18-21(29-36(2,33)34)7-4-8-22(18)30(15)24-27-20-9-10-35-14-19(20)23(28-24)26-13-16-5-3-6-17(12-16)25(31)32/h3-8,11-12,29,31-32H,9-10,13-14H2,1-2H3,(H,26,27,28)

InChIKey

GWJSMHIRACYGDQ-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 CHEMBL4858094 →
UniProt UniProt P55072 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4858094”) →

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)