Ligand profile

CHEMBL5913286

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0072 — holliday junction DNA helicase RuvB

Via homolog UniProt P55072 Formula C₂₉H₃₇N₅
pchembl 6.96 ~109.6 nM
Mol. weight 455.65 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5913286
UniProt (similar protein)
P55072
pchembl
6.960 (~109.6 nM)
Target protein
VK055_0072

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 455.65 Da
LogP (Crippen) 5.45
H-bond donors 2
H-bond acceptors 4
TPSA 58.09 Ų
Rotatable bonds 5
Aromatic rings 3 / 5
Heavy atoms 34
Fraction sp³ C 0.48
Formula C₂₉H₃₇N₅

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

  • TPSA ≤ 90 Ų 58.1
  • −1 ≤ LogP ≤ 5 5.45
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 455.7
  • LogP ≤ 5 5.45
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 58.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(N2CCC(NC3CCN(C(C)C)CC3)CC2)cc1-c1cc2cc(C#N)ccc2[nH]1
InChI 
InChI=1S/C29H37N5/c1-20(2)33-12-8-24(9-13-33)31-25-10-14-34(15-11-25)26-6-4-21(3)27(18-26)29-17-23-16-22(19-30)5-7-28(23)32-29/h4-7,16-18,20,24-25,31-32H,8-15H2,1-3H3
InChIKey 
JTIJXISVPIUHQX-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
1138737
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)