Ligand profile

CHEMBL3956501

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P48764 Formula C₅₂H₇₀Cl₂F₂N₈O₁₂S₂
pchembl 8.40 ~4.0 nM
Mol. weight 1172.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3956501
UniProt (similar protein)
P48764
pchembl
8.400 (~4.0 nM)
Target protein
KP13_04775

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1172.21 Da
LogP (Crippen) 5.19
H-bond donors 6
H-bond acceptors 14
TPSA 236.46 Ų
Rotatable bonds 33
Aromatic rings 4 / 6
Heavy atoms 78
Fraction sp³ C 0.50
Formula C₅₂H₇₀Cl₂F₂N₈O₁₂S₂

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 236.5
  • −1 ≤ LogP ≤ 5 5.19
Lipinski's Rule of Five Fail 4 violations
  • MW ≤ 500 Da 1172.2
  • LogP ≤ 5 5.19
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 33
  • TPSA ≤ 140 Ų 236.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)[C@H]1Cc2c(F)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c2ccc(O[C@H]3c4cc(Cl)cc(F)c4C[C@@H]3N(C)C)cc2)cc1
InChI 
InChI=1S/C52H70Cl2F2N8O12S2/c1-63(2)47-33-41-43(29-35(53)31-45(41)55)49(47)75-37-7-11-39(12-8-37)77(67,68)61-19-23-73-27-25-71-21-17-59-51(65)57-15-5-6-16-58-52(66)60-18-22-72-26-28-74-24-20-62-78(69,70)40-13-9-38(10-14-40)76-50-44-30-36(54)32-46(56)42(44)34-48(50)64(3)4/h7-14,29-32,47-50,61-62H,5-6,15-28,33-34H2,1-4H3,(H2,57,59,65)(H2,58,60,66)/t47-,48-,49-,50-/m0/s1
InChIKey 
XIPGMXAALDYSDM-SIAPTGDMSA-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
763214
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)