Ligand profile

CHEMBL3906068

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3002 — na+/H+ antiporter

Via homolog UniProt P26433 Formula C₇₀H₉₈Cl₂N₁₈O₂₀
pchembl 8.00 ~10.0 nM
Mol. weight 1582.57 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3906068
UniProt (similar protein)
P26433
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 1582.57 Da
LogP (Crippen) 2.05
H-bond donors 14
H-bond acceptors 26
TPSA 507.66 Ų
Rotatable bonds 59
Aromatic rings 6 / 6
Heavy atoms 110
Fraction sp³ C 0.49
Formula C₇₀H₉₈Cl₂N₁₈O₂₀

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 507.7
  • −1 ≤ LogP ≤ 5 2.05
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1582.6
  • LogP ≤ 5 2.05
  • H-bond donors ≤ 5 14
  • H-bond acceptors ≤ 10 26
Veber's rules Fail
  • Rotatable bonds ≤ 10 59
  • TPSA ≤ 140 Ų 507.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N=C(N)Nc1nc(-c2ccc(OCCOCCOCCOCCNC(=O)NCCOCCOCCNC(=O)CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCOc3ccc(-c4nc(NC(=N)N)nc5ccc(Cl)cc45)cc3)CC(=O)O)cc2)c2cc(Cl)ccc2n1
InChI 
InChI=1S/C70H98Cl2N18O20/c71-51-5-11-57-55(43-51)63(85-67(83-57)87-65(73)74)49-1-7-53(8-2-49)109-41-39-107-37-35-105-33-31-103-25-17-81-69(97)79-15-23-101-29-27-99-21-13-77-59(91)45-89(47-61(93)94)19-20-90(48-62(95)96)46-60(92)78-14-22-100-28-30-102-24-16-80-70(98)82-18-26-104-32-34-106-36-38-108-40-42-110-54-9-3-50(4-10-54)64-56-44-52(72)6-12-58(56)84-68(86-64)88-66(75)76/h1-12,43-44H,13-42,45-48H2,(H,77,91)(H,78,92)(H,93,94)(H,95,96)(H2,79,81,97)(H2,80,82,98)(H4,73,74,83,85,87)(H4,75,76,84,86,88)
InChIKey 
KVPMSQPTKKSWOD-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)