Ligand profile

CHEMBL3910676

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P48764 Formula C₆₉H₉₉Cl₂N₂₁O₁₂
pchembl 7.90 ~12.6 nM
Mol. weight 1485.59 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3910676
UniProt (similar protein)
P48764
pchembl
7.900 (~12.6 nM)
Target protein
KP13_04775

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1485.59 Da
LogP (Crippen) 2.66
H-bond donors 12
H-bond acceptors 23
TPSA 405.86 Ų
Rotatable bonds 46
Aromatic rings 6 / 8
Heavy atoms 104
Fraction sp³ C 0.51
Formula C₆₉H₉₉Cl₂N₂₁O₁₂

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 405.9
  • −1 ≤ LogP ≤ 5 2.66
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1485.6
  • LogP ≤ 5 2.66
  • H-bond donors ≤ 5 12
  • H-bond acceptors ≤ 10 23
Veber's rules Fail
  • Rotatable bonds ≤ 10 46
  • TPSA ≤ 140 Ų 405.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCN1CCN(c2cccc(-c3nc(NC(=N)N)nc4ccc(Cl)cc34)c2)CC1)CC(=O)NCCOCCOCCNC(=O)NCCOCCOCCN1CCN(c2cccc(-c3nc(NC(=N)N)nc4ccc(Cl)cc34)c2)CC1
InChI 
InChI=1S/C69H99Cl2N21O12/c1-88(48-60(93)76-12-28-97-36-38-99-30-14-78-68(95)80-16-32-101-40-42-103-34-26-89-18-22-91(23-19-89)54-6-2-4-50(44-54)62-56-46-52(70)8-10-58(56)82-66(84-62)86-64(72)73)49-61(94)77-13-29-98-37-39-100-31-15-79-69(96)81-17-33-102-41-43-104-35-27-90-20-24-92(25-21-90)55-7-3-5-51(45-55)63-57-47-53(71)9-11-59(57)83-67(85-63)87-65(74)75/h2-11,44-47H,12-43,48-49H2,1H3,(H,76,93)(H,77,94)(H2,78,80,95)(H2,79,81,96)(H4,72,73,82,84,86)(H4,74,75,83,85,87)
InChIKey 
GSNYOOAKMQTEJK-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)