Ligand profile

CHEMBL3949556

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04775 — putative Na(+)/H(+) exchanger protein

Via homolog UniProt P48764 Formula C₇₃H₁₀₇Cl₂N₂₁O₁₄
pchembl 8.20 ~6.3 nM
Mol. weight 1573.70 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3949556
UniProt (similar protein)
P48764
pchembl
8.200 (~6.3 nM)
Target protein
KP13_04775

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1573.70 Da
LogP (Crippen) 2.70
H-bond donors 12
H-bond acceptors 25
TPSA 424.32 Ų
Rotatable bonds 52
Aromatic rings 6 / 8
Heavy atoms 110
Fraction sp³ C 0.53
Formula C₇₃H₁₀₇Cl₂N₂₁O₁₄

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 424.3
  • −1 ≤ LogP ≤ 5 2.70
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1573.7
  • LogP ≤ 5 2.70
  • H-bond donors ≤ 5 12
  • H-bond acceptors ≤ 10 25
Veber's rules Fail
  • Rotatable bonds ≤ 10 52
  • TPSA ≤ 140 Ų 424.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCN1CCN(c2cccc(-c3nc(NC(=N)N)nc4ccc(Cl)cc34)c2)CC1)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCN1CCN(c2cccc(-c3nc(NC(=N)N)nc4ccc(Cl)cc34)c2)CC1
InChI 
InChI=1S/C73H107Cl2N21O14/c1-92(52-64(97)80-12-28-101-36-38-103-30-14-82-72(99)84-16-32-105-40-44-109-46-42-107-34-26-93-18-22-95(23-19-93)58-6-2-4-54(48-58)66-60-50-56(74)8-10-62(60)86-70(88-66)90-68(76)77)53-65(98)81-13-29-102-37-39-104-31-15-83-73(100)85-17-33-106-41-45-110-47-43-108-35-27-94-20-24-96(25-21-94)59-7-3-5-55(49-59)67-61-51-57(75)9-11-63(61)87-71(89-67)91-69(78)79/h2-11,48-51H,12-47,52-53H2,1H3,(H,80,97)(H,81,98)(H2,82,84,99)(H2,83,85,100)(H4,76,77,86,88,90)(H4,78,79,87,89,91)
InChIKey 
BJWUVCMQODUQCI-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 KP13_04775.

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)