Ligand profile

CHEMBL611748

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3063 — sodium Bile acid symporter family protein

Via homolog UniProt Q12908 Formula C₄₅H₇₆FN₅O₆S
pchembl 8.52 ~3.0 nM
Mol. weight 834.20 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL611748
UniProt (similar protein)
Q12908
pchembl
8.520 (~3.0 nM)
Target protein
VK055_3063

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 834.20 Da
LogP (Crippen) 5.84
H-bond donors 1
H-bond acceptors 11
TPSA 98.26 Ų
Rotatable bonds 18
Aromatic rings 2 / 4
Heavy atoms 58
Fraction sp³ C 0.73
Formula C₄₅H₇₆FN₅O₆S

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 98.3
  • −1 ≤ LogP ≤ 5 5.84
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 834.2
  • LogP ≤ 5 5.84
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 18
  • TPSA ≤ 140 Ų 98.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCOCCOCCN3CCCN(C)CCN(C)CCCN(C)CC3)c(F)c2)[C@H]1O
InChI 
InChI=1S/C45H76FN5O6S/c1-8-10-18-45(19-11-9-2)36-58(53,54)42-17-15-38(47(3)4)35-39(42)43(44(45)52)37-14-16-41(40(46)34-37)57-33-32-56-31-30-55-29-28-51-23-13-22-49(6)25-24-48(5)20-12-21-50(7)26-27-51/h14-17,34-35,43-44,52H,8-13,18-33,36H2,1-7H3/t43-,44-/m1/s1
InChIKey 
ZTLPOTOZKNJKDE-NDOUMJCMSA-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
Binding sites
PF01758

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_3063.

PDB 4

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)