Ligand profile

814

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_32123 — chaperone protein HtpG

Via homolog PDB 4asg UniProt P02829 Formula C₃₅H₄₄N₂O₉
Mol. weight 636.74 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
814
PDB
4asg
UniProt (similar protein)
P02829
Target protein
KP13_32123

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 636.74 Da
LogP (Crippen) 3.94
H-bond donors 3
H-bond acceptors 9
TPSA 163.48 Ų
Rotatable bonds 5
Aromatic rings 1 / 3
Heavy atoms 46
Fraction sp³ C 0.43
Formula C₃₅H₄₄N₂O₉

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 163.5
  • −1 ≤ LogP ≤ 5 3.94
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 636.7
  • LogP ≤ 5 3.94
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 163.5
PAINS Alert

Matches PAINS filter: quinone_A(370). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H]1C[C@@H]([C@@H]([C@@H](C=C(C([C@H](/C=C\C=C(\C(=O)NC2=C(C(=O)C(=C(C1)C2=O)OC)c3ccccc3)/C)OC)OC(=O)N)C)C)O)OC
InChI 
InChI=1S/C35H44N2O9/c1-19-16-24-30(39)28(27(31(40)33(24)45-7)23-13-9-8-10-14-23)37-34(41)20(2)12-11-15-25(43-5)32(46-35(36)42)22(4)18-21(3)29(38)26(17-19)44-6/h8-15,18-19,21,25-26,29,32,38H,16-17H2,1-7H3,(H2,36,42)(H,37,41)/b15-11-,20-12+,22-18?/t19-,21-,25+,26+,29-,32?/m1/s1
InChIKey 
PYMOVVPUXVGPNQ-AFFDSJJDSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF02518

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_32123.

PDB 27

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

Ligand PDB entry

ChEMBL 6

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)