Ligand profile

CHEMBL3930643

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P48764 Formula C₅₀H₆₄Cl₄N₆O₁₃S₂
pchembl 8.00 ~10.0 nM
Mol. weight 1163.04 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3930643
UniProt (similar protein)
P48764
pchembl
8.000 (~10.0 nM)
Target protein
KP13_04775

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1163.04 Da
LogP (Crippen) 5.09
H-bond donors 4
H-bond acceptors 15
TPSA 221.63 Ų
Rotatable bonds 32
Aromatic rings 4 / 6
Heavy atoms 75
Fraction sp³ C 0.48
Formula C₅₀H₆₄Cl₄N₆O₁₃S₂

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 221.6
  • −1 ≤ LogP ≤ 5 5.09
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1163.0
  • LogP ≤ 5 5.09
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 15
Veber's rules Fail
  • Rotatable bonds ≤ 10 32
  • TPSA ≤ 140 Ų 221.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)(=O)NCCOCCOCCNC(=O)COCC(=O)NCCOCCOCCNS(=O)(=O)c2ccc(O[C@H]3c4cc(Cl)cc(Cl)c4C[C@@H]3N(C)C)cc2)cc1
InChI 
InChI=1S/C50H64Cl4N6O13S2/c1-59(2)45-29-39-41(25-33(51)27-43(39)53)49(45)72-35-5-9-37(10-6-35)74(63,64)57-15-19-69-23-21-67-17-13-55-47(61)31-71-32-48(62)56-14-18-68-22-24-70-20-16-58-75(65,66)38-11-7-36(8-12-38)73-50-42-26-34(52)28-44(54)40(42)30-46(50)60(3)4/h5-12,25-28,45-46,49-50,57-58H,13-24,29-32H2,1-4H3,(H,55,61)(H,56,62)/t45-,46-,49-,50-/m0/s1
InChIKey 
XJUJNIRHNRJHDJ-UZYAJYSRSA-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
763181
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)