Ligand profile

CHEMBL3913347

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3002 — na+/H+ antiporter

Via homolog UniProt P48764 Formula C₆₅H₉₁Cl₂N₁₇O₁₆
pchembl 8.20 ~6.3 nM
Mol. weight 1437.45 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3913347
UniProt (similar protein)
P48764
pchembl
8.200 (~6.3 nM)
Target protein
VK055_3002

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1437.45 Da
LogP (Crippen) 3.21
H-bond donors 12
H-bond acceptors 23
TPSA 429.82 Ų
Rotatable bonds 52
Aromatic rings 6 / 6
Heavy atoms 100
Fraction sp³ C 0.48
Formula C₆₅H₉₁Cl₂N₁₇O₁₆

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 429.8
  • −1 ≤ LogP ≤ 5 3.21
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1437.5
  • LogP ≤ 5 3.21
  • H-bond donors ≤ 5 12
  • H-bond acceptors ≤ 10 23
Veber's rules Fail
  • Rotatable bonds ≤ 10 52
  • TPSA ≤ 140 Ų 429.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCOc1ccc(-c2nc(NC(=N)N)nc3ccc(Cl)cc23)cc1)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCOc1ccc(-c2nc(NC(=N)N)nc3ccc(Cl)cc23)cc1
InChI 
InChI=1S/C65H91Cl2N17O16/c1-84(44-56(85)72-14-20-89-26-28-91-22-16-74-64(87)76-18-24-93-30-32-95-34-36-97-38-40-99-50-8-2-46(3-9-50)58-52-42-48(66)6-12-54(52)78-62(80-58)82-60(68)69)45-57(86)73-15-21-90-27-29-92-23-17-75-65(88)77-19-25-94-31-33-96-35-37-98-39-41-100-51-10-4-47(5-11-51)59-53-43-49(67)7-13-55(53)79-63(81-59)83-61(70)71/h2-13,42-43H,14-41,44-45H2,1H3,(H,72,85)(H,73,86)(H2,74,76,87)(H2,75,77,88)(H4,68,69,78,80,82)(H4,70,71,79,81,83)
InChIKey 
YZNZRRSVCQZRNG-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)