Ligand profile

CHEMBL3908892

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3002 — na+/H+ antiporter

Via homolog UniProt P48764 Formula C₆₆H₉₄Cl₂N₁₈O₁₆
pchembl 8.00 ~10.0 nM
Mol. weight 1466.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3908892
UniProt (similar protein)
P48764
pchembl
8.000 (~10.0 nM)
Target protein
VK055_3002

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1466.49 Da
LogP (Crippen) 4.43
H-bond donors 14
H-bond acceptors 22
TPSA 450.64 Ų
Rotatable bonds 53
Aromatic rings 6 / 6
Heavy atoms 102
Fraction sp³ C 0.48
Formula C₆₆H₉₄Cl₂N₁₈O₁₆

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 450.6
  • −1 ≤ LogP ≤ 5 4.43
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1466.5
  • LogP ≤ 5 4.43
  • H-bond donors ≤ 5 14
  • H-bond acceptors ≤ 10 22
Veber's rules Fail
  • Rotatable bonds ≤ 10 53
  • TPSA ≤ 140 Ų 450.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N=C(N)Nc1nc(-c2ccc(OCCOCCOCCOCCNC(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCOc3ccc(-c4nc(NC(=N)N)nc5ccc(Cl)cc45)cc3)cc2)c2cc(Cl)ccc2n1
InChI 
InChI=1S/C66H94Cl2N18O16/c67-49-7-13-55-53(45-49)57(83-61(81-55)85-59(69)70)47-3-9-51(10-4-47)101-43-41-99-39-37-97-35-33-95-27-21-79-65(89)77-19-25-93-31-29-91-23-17-75-63(87)73-15-1-2-16-74-64(88)76-18-24-92-30-32-94-26-20-78-66(90)80-22-28-96-34-36-98-38-40-100-42-44-102-52-11-5-48(6-12-52)58-54-46-50(68)8-14-56(54)82-62(84-58)86-60(71)72/h3-14,45-46H,1-2,15-44H2,(H2,73,75,87)(H2,74,76,88)(H2,77,79,89)(H2,78,80,90)(H4,69,70,81,83,85)(H4,71,72,82,84,86)
InChIKey 
UGRBJCZAWITAJR-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)