Ligand profile

7BL

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1980 — HAD ATPase, P-type, IC family protein

Via homolog UniProt P16615 Formula C₂₇H₄₀O₄
pchembl 7.57 ~26.9 nM
Mol. weight 428.61 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
7BL
UniProt (similar protein)
P16615
pchembl
7.570 (~26.9 nM)
Target protein
VK055_1980

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 428.61 Da
LogP (Crippen) 6.01
H-bond donors 1
H-bond acceptors 4
TPSA 55.76 Ų
Rotatable bonds 4
Aromatic rings 0 / 1
Heavy atoms 31
Fraction sp³ C 0.52
Formula C₂₇H₄₀O₄

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 55.8
  • −1 ≤ LogP ≤ 5 6.01
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 428.6
  • LogP ≤ 5 6.01
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 55.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C/C=C/C/C(=C\[C@H]1C/C=C/C=C/C[C@@H](/C=C(/[C@H](C/C=C/[C@H](CC(=O)O1)O)OC)\C)C)/C
InChI 
InChI=1S/C27H40O4/c1-6-7-13-22(3)19-25-16-11-9-8-10-14-21(2)18-23(4)26(30-5)17-12-15-24(28)20-27(29)31-25/h6-12,15,18-19,21,24-26,28H,13-14,16-17,20H2,1-5H3/b7-6+,10-8+,11-9+,15-12+,22-19-,23-18+/t21-,24+,25+,26-/m0/s1
InChIKey 
DVYYXLNVAXSASA-BEVCVMOBSA-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
PF00122' 'PF00690

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_1980.

PDB 6

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 4

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)