Ligand profile

0UK

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

Bound to: KP13_02326 — Cobalt-precorrin-8X methylmutase

Via homolog PDB 4fdv UniProt D5AV08 Formula C₄₅H₆₂N₄O₁₄
Mol. weight 883.00 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
0UK
PDB
4fdv
UniProt (similar protein)
D5AV08
Target protein
KP13_02326

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 883.00 Da
LogP (Crippen) 5.65
H-bond donors 8
H-bond acceptors 11
TPSA 310.21 Ų
Rotatable bonds 18
Aromatic rings 0 / 5
Heavy atoms 63
Fraction sp³ C 0.69
Formula C₄₅H₆₂N₄O₁₄

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 310.2
  • −1 ≤ LogP ≤ 5 5.65
Lipinski's Rule of Five Fail 4 violations
  • MW ≤ 500 Da 883.0
  • LogP ≤ 5 5.65
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 18
  • TPSA ≤ 140 Ų 310.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H]1[C@@H]2[C@@H](C(/C(=C/C3=N/C(=C(\C4=N[C@@]([C@H]5[C@@H]([C@@](C1=N5)(C)CCC(=O)O)CC(=O)O)([C@@]([C@@H]4CCC(=O)O)(C)CC(=O)O)C)/C)/[C@@]([C@@H]3CCC(=O)O)(C)CC(=O)O)/N2)(C)C)CCC(=O)O
InChI 
InChI=1S/C45H62N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,21,23-26,36,40,47H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b28-18-,39-22-/t21-,23-,24+,25-,26+,36-,40-,42-,43+,44+,45+/m1/s1
InChIKey 
YHLYHOGUCOLFRO-ZWMNGWNLSA-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
PF02570

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_02326.

PDB 4

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

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)