Ligand profile

CHEMBL1253593

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 C₄₃H₅₄O₁₂
pchembl 7.75 ~17.8 nM
Mol. weight 762.89 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1253593
UniProt (similar protein)
P04191
pchembl
7.750 (~17.8 nM)
Target protein
KP13_03016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 762.89 Da
LogP (Crippen) 5.87
H-bond donors 2
H-bond acceptors 12
TPSA 171.96 Ų
Rotatable bonds 15
Aromatic rings 2 / 5
Heavy atoms 55
Fraction sp³ C 0.56
Formula C₄₃H₅₄O₁₂

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 172.0
  • −1 ≤ LogP ≤ 5 5.87
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 762.9
  • LogP ≤ 5 5.87
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 172.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCC(=O)O[C@H]1[C@H]2C(=C(C)[C@@H]1OC(=O)Cc1ccc(-c3ccccc3)cc1)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)CCC)C[C@]2(C)OC(C)=O
InChI 
InChI=1S/C43H54O12/c1-7-9-10-11-15-19-33(46)52-38-36-35(26(3)37(38)53-34(47)24-28-20-22-30(23-21-28)29-17-13-12-14-18-29)39-43(50,42(6,49)40(48)54-39)31(51-32(45)16-8-2)25-41(36,5)55-27(4)44/h12-14,17-18,20-23,31,36-39,49-50H,7-11,15-16,19,24-25H2,1-6H3/t31-,36+,37-,38-,39-,41-,42+,43+/m0/s1
InChIKey 
WFOZBPGEJMYMEN-XKMOGLOPSA-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)