Ligand profile

62U

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

Bound to: KP13_32123 — chaperone protein HtpG

Via homolog PDB 4asf UniProt P02829 Formula C₃₃H₄₂N₂O₁₀
Mol. weight 626.70 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
62U
PDB
4asf
UniProt (similar protein)
P02829
Target protein
KP13_32123

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 626.70 Da
LogP (Crippen) 3.53
H-bond donors 3
H-bond acceptors 10
TPSA 176.62 Ų
Rotatable bonds 5
Aromatic rings 1 / 3
Heavy atoms 45
Fraction sp³ C 0.45
Formula C₃₃H₄₂N₂O₁₀

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 176.6
  • −1 ≤ LogP ≤ 5 3.53
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 626.7
  • LogP ≤ 5 3.53
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 176.6
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(C=C([C@H]([C@H](C=CC=C(C(=O)NC2=C(C(=O)C(=C(C1)C2=O)OC)c3ccco3)C)OC)OC(=O)N)C)C)O)OC
InChI 
InChI=1S/C33H42N2O10/c1-17-14-21-28(37)26(25(22-12-9-13-44-22)29(38)31(21)43-7)35-32(39)18(2)10-8-11-23(41-5)30(45-33(34)40)20(4)16-19(3)27(36)24(15-17)42-6/h8-13,16-17,19,23-24,27,30,36H,14-15H2,1-7H3,(H2,34,40)(H,35,39)/t17-,19?,23+,24+,27-,30-/m1/s1
InChIKey 
JMZFVLXZEWLVKA-MRVWIOLGSA-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)