Ligand profile

BC6

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

Bound to: KP13_32123 — chaperone protein HtpG

Via homolog PDB 2vw5 UniProt P02829 Formula C₂₈H₄₂N₂O₆
Mol. weight 502.65 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
BC6
PDB
2vw5
UniProt (similar protein)
P02829
Target protein
KP13_32123

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 502.65 Da
LogP (Crippen) 4.70
H-bond donors 4
H-bond acceptors 6
TPSA 131.11 Ų
Rotatable bonds 2
Aromatic rings 1 / 2
Heavy atoms 36
Fraction sp³ C 0.57
Formula C₂₈H₄₂N₂O₆

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 131.1
  • −1 ≤ LogP ≤ 5 4.70
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 502.7
  • LogP ≤ 5 4.70
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 131.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H]1CC\C=C(\C(=O)Nc2cc(cc(c2)O)C[C@H](C[C@@H]([C@@H]([C@H](\C=C(\[C@@H]1OC(=O)N)/C)C)O)OC)C)/C
InChI 
InChI=1S/C28H42N2O6/c1-16-10-21-13-22(15-23(31)14-21)30-27(33)18(3)9-7-8-17(2)26(36-28(29)34)20(5)12-19(4)25(32)24(11-16)35-6/h9,12-17,19,24-26,31-32H,7-8,10-11H2,1-6H3,(H2,29,34)(H,30,33)/b18-9+,20-12+/t16-,17+,19+,24+,25-,26-/m1/s1
InChIKey 
RMHMHRXSAMJROO-HZZPTFRUSA-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)