Ligand profile

CHEMBL2332103

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 C₄₂H₆₄O₁₃
pchembl 7.26 ~55.0 nM
Mol. weight 776.96 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2332103
UniProt (similar protein)
P04191
pchembl
7.260 (~55.0 nM)
Target protein
KP13_03016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 776.96 Da
LogP (Crippen) 6.84
H-bond donors 1
H-bond acceptors 13
TPSA 178.03 Ų
Rotatable bonds 20
Aromatic rings 0 / 3
Heavy atoms 55
Fraction sp³ C 0.76
Formula C₄₂H₆₄O₁₃

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 178.0
  • −1 ≤ LogP ≤ 5 6.84
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 777.0
  • LogP ≤ 5 6.84
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 20
  • TPSA ≤ 140 Ų 178.0
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(OC(=O)CCCCCCC)[C@H]2OC(=O)[C@@]1(C)O
InChI 
InChI=1S/C42H64O13/c1-10-14-16-18-20-23-31(45)51-36-34-33(27(6)35(36)52-38(47)26(5)13-4)37-42(41(9,49)39(48)53-37,55-32(46)24-21-19-17-15-11-2)29(50-30(44)22-12-3)25-40(34,8)54-28(7)43/h13,29,34-37,49H,10-12,14-25H2,1-9H3/b26-13-/t29-,34+,35-,36-,37-,40-,41+,42+/m0/s1
InChIKey 
QHZSDIAVHJLLHA-UOLUXOSNSA-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)