Ligand profile

CHEMBL5751058

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0072 — holliday junction DNA helicase RuvB

Via homolog UniProt P55072 Formula C₃₀H₄₁N₅O₂
pchembl 6.82 ~151.4 nM
Mol. weight 503.69 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5751058
UniProt (similar protein)
P55072
pchembl
6.820 (~151.4 nM)
Target protein
VK055_0072

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 503.69 Da
LogP (Crippen) 4.21
H-bond donors 2
H-bond acceptors 6
TPSA 63.84 Ų
Rotatable bonds 8
Aromatic rings 3 / 5
Heavy atoms 37
Fraction sp³ C 0.50
Formula C₃₀H₄₁N₅O₂

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 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 63.8
  • −1 ≤ LogP ≤ 5 4.21
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 503.7
  • LogP ≤ 5 4.21
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 63.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)c1ccc2[nH]c(-c3cccc(N4CCC(NCCN5CCN(C(C)C)CC5)CC4)c3)cc2c1
InChI 
InChI=1S/C30H41N5O2/c1-22(2)34-17-15-33(16-18-34)14-11-31-26-9-12-35(13-10-26)27-6-4-5-23(20-27)29-21-25-19-24(30(36)37-3)7-8-28(25)32-29/h4-8,19-22,26,31-32H,9-18H2,1-3H3
InChIKey 
HJKXKFRTKAXEED-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
Activity
1138763
Curation
pdb_similarity_tanimoto
Binding sites
PF00004

External resources

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

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)