Ligand profile

CHEMBL3952672

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0145 — transporter associated domain protein

Via homolog UniProt P26433 Formula C₅₈H₇₆F₄N₁₀O₂₀S₂
pchembl 7.50 ~31.6 nM
Mol. weight 1373.42 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3952672
UniProt (similar protein)
P26433
pchembl
7.500 (~31.6 nM)
Target protein
VK055_0145

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1373.42 Da
LogP (Crippen) 3.08
H-bond donors 8
H-bond acceptors 20
TPSA 424.24 Ų
Rotatable bonds 45
Aromatic rings 4 / 4
Heavy atoms 94
Fraction sp³ C 0.41
Formula C₅₈H₇₆F₄N₁₀O₂₀S₂

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 424.2
  • −1 ≤ LogP ≤ 5 3.08
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1373.4
  • LogP ≤ 5 3.08
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 20
Veber's rules Fail
  • Rotatable bonds ≤ 10 45
  • TPSA ≤ 140 Ų 424.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)OCCOCCOCCOC(=O)NCCOCCOCCOCCNS(=O)(=O)c3ccc(Oc4c(F)cc(/C=C(\C)C(=O)N=C(N)N)cc4F)cc3)cc2)c(F)c1)C(=O)N=C(N)N
InChI 
InChI=1S/C58H76F4N10O20S2/c1-39(53(73)71-55(63)64)33-41-35-47(59)51(48(60)36-41)91-43-3-7-45(8-4-43)93(77,78)69-13-17-83-21-25-85-23-19-81-15-11-67-57(75)89-31-29-87-27-28-88-30-32-90-58(76)68-12-16-82-20-24-86-26-22-84-18-14-70-94(79,80)46-9-5-44(6-10-46)92-52-49(61)37-42(38-50(52)62)34-40(2)54(74)72-56(65)66/h3-10,33-38,69-70H,11-32H2,1-2H3,(H,67,75)(H,68,76)(H4,63,64,71,73)(H4,65,66,72,74)/b39-33+,40-34+
InChIKey 
QYSJKMSEBSSWTD-CFTRLRGZSA-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
PF00999

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_0145.

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)