Ligand profile

CHEMBL5205850

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0072 — holliday junction DNA helicase RuvB

Via homolog UniProt P55072 Formula C₂₅H₂₆BN₅O₄

pchembl 7.27 ~53.7 nM

Mol. weight 471.33 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL5205850
UniProt (similar protein): P55072
pchembl: 7.270 (~53.7 nM)
Target protein: VK055_0072

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 471.33 Da

LogP (Crippen) 1.80

H-bond donors 4

H-bond acceptors 8

TPSA 121.53 Å²

Rotatable bonds 7

Aromatic rings 4 / 5

Heavy atoms 35

Fraction sp³ C 0.24

Formula C₂₅H₂₆BN₅O₄

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 121.5
−1 ≤ LogP ≤ 5 1.80

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 471.3
LogP ≤ 5 1.80
H-bond donors ≤ 5 4
H-bond acceptors ≤ 10 8

Veber's rules Pass

Rotatable bonds ≤ 10 7
TPSA ≤ 140 Å² 121.5

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CONC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCC2

InChI

InChI=1S/C25H26BN5O4/c1-15-12-20-18(24(32)30-35-2)8-5-11-22(20)31(15)25-28-21-10-4-9-19(21)23(29-25)27-14-16-6-3-7-17(13-16)26(33)34/h3,5-8,11-13,33-34H,4,9-10,14H2,1-2H3,(H,30,32)(H,27,28,29)

InChIKey

GPJOGUDQJHLEQG-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 CHEMBL5205850 →
UniProt UniProt P55072 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL5205850”) →

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)