Ligand profile

CHEMBL2332552

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 C₃₈H₅₇NO₁₁
pchembl 7.70 ~20.0 nM
Mol. weight 703.87 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2332552
UniProt (similar protein)
P04191
pchembl
7.700 (~20.0 nM)
Target protein
KP13_03016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 703.87 Da
LogP (Crippen) 5.96
H-bond donors 1
H-bond acceptors 12
TPSA 156.25 Ų
Rotatable bonds 15
Aromatic rings 0 / 4
Heavy atoms 50
Fraction sp³ C 0.76
Formula C₃₈H₅₇NO₁₁

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 156.3
  • −1 ≤ LogP ≤ 5 5.96
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 703.9
  • LogP ≤ 5 5.96
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 156.3
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]2N=C(CCC)O[C@]21C
InChI 
InChI=1S/C38H57NO11/c1-10-14-15-16-17-20-28(42)46-32-30-29(23(6)31(32)47-34(43)22(5)13-4)33-38(44,37(9)35(48-33)39-26(50-37)18-11-2)25(45-27(41)19-12-3)21-36(30,8)49-24(7)40/h13,25,30-33,35,44H,10-12,14-21H2,1-9H3/b22-13-/t25-,30+,31-,32-,33-,35+,36-,37+,38+/m0/s1
InChIKey 
IRMFTWFVMKFFMI-SMLHGJQPSA-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)