Ligand profile

CHEMBL5183104

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3002 — na+/H+ antiporter

Via homolog UniProt P48764 Formula C₄₇H₆₀Cl₄N₆O₁₁S₂
pchembl 8.40 ~4.0 nM
Mol. weight 1090.97 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5183104
UniProt (similar protein)
P48764
pchembl
8.400 (~4.0 nM)
Target protein
VK055_3002

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1090.97 Da
LogP (Crippen) 4.16
H-bond donors 6
H-bond acceptors 14
TPSA 217.33 Ų
Rotatable bonds 27
Aromatic rings 4 / 6
Heavy atoms 70
Fraction sp³ C 0.47
Formula C₄₇H₆₀Cl₄N₆O₁₁S₂

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 217.3
  • −1 ≤ LogP ≤ 5 4.16
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1091.0
  • LogP ≤ 5 4.16
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 27
  • TPSA ≤ 140 Ų 217.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCCOCCOCCNC(=O)C(O)C(O)NCCOCCOCCNS(=O)(=O)c3ccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)cc3)cc2)C1
InChI 
InChI=1S/C47H60Cl4N6O11S2/c1-56-27-39(37-23-33(48)25-43(50)41(37)29-56)31-3-7-35(8-4-31)69(61,62)54-13-17-67-21-19-65-15-11-52-46(59)45(58)47(60)53-12-16-66-20-22-68-18-14-55-70(63,64)36-9-5-32(6-10-36)40-28-57(2)30-42-38(40)24-34(49)26-44(42)51/h3-10,23-26,39-40,45-46,52,54-55,58-59H,11-22,27-30H2,1-2H3,(H,53,60)
InChIKey 
DPFILQZMXPDPFY-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
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_3002.

PDB 2

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)