Ligand profile

CHEMBL2332105

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03016 — putative ATPase, P-type, K/Mg/Cd/Cu/Zn/Na/Ca/Na/H-transporter

Via homolog UniProt P04191 Formula C₃₈H₅₆O₁₄
pchembl 8.03 ~9.3 nM
Mol. weight 736.85 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2332105
UniProt (similar protein)
P04191
pchembl
8.030 (~9.3 nM)
Target protein
KP13_03016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 736.85 Da
LogP (Crippen) 4.86
H-bond donors 1
H-bond acceptors 14
TPSA 187.26 Ų
Rotatable bonds 15
Aromatic rings 0 / 3
Heavy atoms 52
Fraction sp³ C 0.74
Formula C₃₈H₅₆O₁₄

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 187.3
  • −1 ≤ LogP ≤ 5 4.86
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 736.9
  • LogP ≤ 5 4.86
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 187.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2O[C@H](OC(C)=O)[C@@]1(C)OC(C)=O
InChI 
InChI=1S/C38H56O14/c1-11-14-15-16-17-19-28(43)48-32-30-29(22(5)31(32)49-34(44)21(4)13-3)33-38(45,37(10,52-25(8)41)35(50-33)46-23(6)39)26(47-27(42)18-12-2)20-36(30,9)51-24(7)40/h13,26,30-33,35,45H,11-12,14-20H2,1-10H3/b21-13-/t26-,30+,31-,32-,33-,35-,36-,37+,38+/m0/s1
InChIKey 
FNOLUJQLGKBTIB-PFKYOASBSA-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
Curation
pdb_similarity_tanimoto
Binding sites
PF00122' 'PF00689' 'PF00690

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_03016.

PDB 27

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 29

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)