Ligand profile

CHEMBL3967281

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P48764 Formula C₆₀H₇₈F₄N₁₂O₂₀S₂
pchembl 8.40 ~4.0 nM
Mol. weight 1427.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3967281
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 1427.47 Da
LogP (Crippen) 0.60
H-bond donors 10
H-bond acceptors 20
TPSA 468.40 Ų
Rotatable bonds 47
Aromatic rings 4 / 4
Heavy atoms 98
Fraction sp³ C 0.40
Formula C₆₀H₇₈F₄N₁₂O₂₀S₂

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 468.4
  • −1 ≤ LogP ≤ 5 0.60
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1427.5
  • LogP ≤ 5 0.60
  • H-bond donors ≤ 5 10
  • H-bond acceptors ≤ 10 20
Veber's rules Fail
  • Rotatable bonds ≤ 10 47
  • TPSA ≤ 140 Ų 468.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C/C(=C\c1cc(F)c(Oc2ccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)CN(CCN(CC(=O)O)CC(=O)NCCOCCOCCOCCNS(=O)(=O)c3ccc(Oc4c(F)cc(/C=C(\C)C(=O)N=C(N)N)cc4F)cc3)CC(=O)O)cc2)c(F)c1)C(=O)N=C(N)N
InChI 
InChI=1S/C60H78F4N12O20S2/c1-39(57(83)73-59(65)66)29-41-31-47(61)55(48(62)32-41)95-43-3-7-45(8-4-43)97(85,86)71-13-19-91-23-27-93-25-21-89-17-11-69-51(77)35-75(37-53(79)80)15-16-76(38-54(81)82)36-52(78)70-12-18-90-22-26-94-28-24-92-20-14-72-98(87,88)46-9-5-44(6-10-46)96-56-49(63)33-42(34-50(56)64)30-40(2)58(84)74-60(67)68/h3-10,29-34,71-72H,11-28,35-38H2,1-2H3,(H,69,77)(H,70,78)(H,79,80)(H,81,82)(H4,65,66,73,83)(H4,67,68,74,84)/b39-29+,40-30+
InChIKey 
FGTVAAJSIAMUST-NXRKLTDKSA-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
762951
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)