Ligand profile

CHEMBL6026005

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P48764 Formula C₄₃H₆₅ClN₁₂O₁₁
pchembl 8.20 ~6.3 nM
Mol. weight 961.52 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6026005
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 961.52 Da
LogP (Crippen) 0.28
H-bond donors 8
H-bond acceptors 16
TPSA 291.62 Ų
Rotatable bonds 33
Aromatic rings 3 / 4
Heavy atoms 67
Fraction sp³ C 0.56
Formula C₄₃H₆₅ClN₁₂O₁₁

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 291.6
  • −1 ≤ LogP ≤ 5 0.28
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 961.5
  • LogP ≤ 5 0.28
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 16
Veber's rules Fail
  • Rotatable bonds ≤ 10 33
  • TPSA ≤ 140 Ų 291.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCN1CCN(c2cccc(-c3nc(NC(=N)N)nc4ccc(Cl)cc34)c2)CC1)CC(=O)O
InChI 
InChI=1S/C43H65ClN12O11/c1-53(30-38(58)59)10-11-55(31-39(60)61)29-37(57)47-7-17-63-21-22-64-18-8-48-43(62)49-9-19-65-23-25-67-26-24-66-20-16-54-12-14-56(15-13-54)34-4-2-3-32(27-34)40-35-28-33(44)5-6-36(35)50-42(51-40)52-41(45)46/h2-6,27-28H,7-26,29-31H2,1H3,(H,47,57)(H,58,59)(H,60,61)(H2,48,49,62)(H4,45,46,50,51,52)
InChIKey 
SFQHRWWTCDBRQW-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
Activity
762978
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)