Ligand profile

CHEMBL4284044

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_5137 — na+/H+ antiporter

Via homolog UniProt P48764 Formula C₆₉H₁₀₀Cl₂N₂₂O₁₂
pchembl 8.10 ~7.9 nM
Mol. weight 1500.61 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4284044
UniProt (similar protein)
P48764
pchembl
8.100 (~7.9 nM)
Target protein
VK055_5137

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1500.61 Da
LogP (Crippen) 3.04
H-bond donors 12
H-bond acceptors 22
TPSA 431.68 Ų
Rotatable bonds 46
Aromatic rings 6 / 8
Heavy atoms 105
Fraction sp³ C 0.51
Formula C₆₉H₁₀₀Cl₂N₂₂O₁₂

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 431.7
  • −1 ≤ LogP ≤ 5 3.04
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1500.6
  • LogP ≤ 5 3.04
  • H-bond donors ≤ 5 12
  • H-bond acceptors ≤ 10 22
Veber's rules Fail
  • Rotatable bonds ≤ 10 46
  • TPSA ≤ 140 Ų 431.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(N)=Nc1nc(-c2cccc(N3CCN(CCOCCOCCNC(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCOCCOCCNC(=O)NCCOCCOCCN4CCN(c5cccc(-c6nc(N=C(N)N)nc7ccc(Cl)cc67)c5)CC4)CC3)c2)c2cc(Cl)ccc2n1
InChI 
InChI=1S/C69H100Cl2N22O12/c70-52-9-11-58-56(47-52)60(86-64(84-58)88-62(72)73)50-5-3-7-54(45-50)92-24-20-90(21-25-92)28-35-103-41-39-100-32-17-80-67(95)79-16-31-99-38-37-98-30-15-78-66(94)76-13-1-2-14-77-69(97)83-49-105-44-43-102-34-19-82-68(96)81-18-33-101-40-42-104-36-29-91-22-26-93(27-23-91)55-8-4-6-51(46-55)61-57-48-53(71)10-12-59(57)85-65(87-61)89-63(74)75/h3-12,45-48H,1-2,13-44,49H2,(H2,76,78,94)(H2,77,83,97)(H2,79,80,95)(H2,81,82,96)(H4,72,73,84,86,88)(H4,74,75,85,87,89)
InChIKey 
XKJFFLCMEYTIKK-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_5137.

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)