Ligand profile

CHEMBL446700

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3063 — sodium Bile acid symporter family protein

Via homolog UniProt Q12908 Formula C₃₀H₃₉NO₄S
pchembl 7.77 ~17.0 nM
Mol. weight 509.71 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL446700
UniProt (similar protein)
Q12908
pchembl
7.770 (~17.0 nM)
Target protein
VK055_3063

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 509.71 Da
LogP (Crippen) 6.26
H-bond donors 2
H-bond acceptors 5
TPSA 77.84 Ų
Rotatable bonds 8
Aromatic rings 3 / 4
Heavy atoms 36
Fraction sp³ C 0.47
Formula C₃₀H₃₉NO₄S

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 77.8
  • −1 ≤ LogP ≤ 5 6.26
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 509.7
  • LogP ≤ 5 6.26
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 77.8
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](c2ccc3cc(O)ccc3c2)[C@H]1O
InChI 
InChI=1S/C30H39NO4S/c1-5-7-15-30(16-8-6-2)20-36(34,35)27-14-12-24(31(3)4)19-26(27)28(29(30)33)23-10-9-22-18-25(32)13-11-21(22)17-23/h9-14,17-19,28-29,32-33H,5-8,15-16,20H2,1-4H3/t28-,29-/m1/s1
InChIKey 
AFEIMMQLGGYXGO-FQLXRVMXSA-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)