Ligand profile

CHEMBL3962344

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3002 — na+/H+ antiporter

Via homolog UniProt P48764 Formula C₇₀H₁₀₂Cl₂N₂₂O₁₂
pchembl 8.10 ~7.9 nM
Mol. weight 1514.63 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3962344
UniProt (similar protein)
P48764
pchembl
8.100 (~7.9 nM)
Target protein
VK055_3002

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1514.63 Da
LogP (Crippen) 3.08
H-bond donors 12
H-bond acceptors 22
TPSA 431.68 Ų
Rotatable bonds 47
Aromatic rings 6 / 8
Heavy atoms 106
Fraction sp³ C 0.51
Formula C₇₀H₁₀₂Cl₂N₂₂O₁₂

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 3.08
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1514.6
  • LogP ≤ 5 3.08
  • H-bond donors ≤ 5 12
  • H-bond acceptors ≤ 10 22
Veber's rules Fail
  • Rotatable bonds ≤ 10 47
  • 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)NCCOCCOCCNC(=O)NCCOCCOCCN4CCN(c5cccc(-c6nc(N=C(N)N)nc7ccc(Cl)cc67)c5)CC4)CC3)c2)c2cc(Cl)ccc2n1
InChI 
InChI=1S/C70H102Cl2N22O12/c71-53-9-11-59-57(49-53)61(87-65(85-59)89-63(73)74)51-5-3-7-55(47-51)93-25-21-91(22-26-93)29-37-105-45-43-103-35-19-83-69(97)81-17-33-101-41-39-99-31-15-79-67(95)77-13-1-2-14-78-68(96)80-16-32-100-40-42-102-34-18-82-70(98)84-20-36-104-44-46-106-38-30-92-23-27-94(28-24-92)56-8-4-6-52(48-56)62-58-50-54(72)10-12-60(58)86-66(88-62)90-64(75)76/h3-12,47-50H,1-2,13-46H2,(H2,77,79,95)(H2,78,80,96)(H2,81,83,97)(H2,82,84,98)(H4,73,74,85,87,89)(H4,75,76,86,88,90)
InChIKey 
RDFNWWCDBGKOFD-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)