Ligand profile

CHEMBL5948265

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P48764 Formula C₅₇H₈₁Cl₄N₉O₁₂S₂
pchembl 8.20 ~6.3 nM
Mol. weight 1290.27 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5948265
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 1290.27 Da
LogP (Crippen) 6.12
H-bond donors 6
H-bond acceptors 15
TPSA 239.70 Ų
Rotatable bonds 38
Aromatic rings 4 / 6
Heavy atoms 84
Fraction sp³ C 0.54
Formula C₅₇H₈₁Cl₄N₉O₁₂S₂

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 239.7
  • −1 ≤ LogP ≤ 5 6.12
Lipinski's Rule of Five Fail 4 violations
  • MW ≤ 500 Da 1290.3
  • LogP ≤ 5 6.12
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 15
Veber's rules Fail
  • Rotatable bonds ≤ 10 38
  • TPSA ≤ 140 Ų 239.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(CCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1)CCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1
InChI 
InChI=1S/C57H81Cl4N9O12S2/c1-68(18-6-12-62-56(71)64-14-20-77-24-28-81-30-26-79-22-16-66-83(73,74)46-10-4-8-42(32-46)50-38-69(2)40-52-48(50)34-44(58)36-54(52)60)19-7-13-63-57(72)65-15-21-78-25-29-82-31-27-80-23-17-67-84(75,76)47-11-5-9-43(33-47)51-39-70(3)41-53-49(51)35-45(59)37-55(53)61/h4-5,8-11,32-37,50-51,66-67H,6-7,12-31,38-41H2,1-3H3,(H2,62,64,71)(H2,63,65,72)/t50-,51-/m0/s1
InChIKey 
XERCHWXYEBMCOA-TZTPEXNXSA-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
763024
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)