Ligand profile

CDL

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

Bound to: KP13_32231 — Formate dehydrogenase-O major subunit

Via homolog PDB 1kqf UniProt P24183 Formula C₈₁H₁₅₆O₁₇P₂²⁻
Mol. weight 1464.07 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CDL
PDB
1kqf
UniProt (similar protein)
P24183
Target protein
KP13_32231

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1464.07 Da
LogP (Crippen) 23.31
H-bond donors 1
H-bond acceptors 17
TPSA 242.61 Ų
Rotatable bonds 82
Aromatic rings 0 / 0
Heavy atoms 100
Fraction sp³ C 0.95
Formula C₈₁H₁₅₆O₁₇P₂²⁻

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 242.6
  • −1 ≤ LogP ≤ 5 23.31
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1464.1
  • LogP ≤ 5 23.31
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 17
Veber's rules Fail
  • Rotatable bonds ≤ 10 82
  • TPSA ≤ 140 Ų 242.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC
InChI 
InChI=1S/C81H158O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h75-77,82H,5-74H2,1-4H3,(H,87,88)(H,89,90)/p-2/t76-,77-/m1/s1
InChIKey 
XVTUQDWPJJBEHJ-KZCWQMDCSA-L

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
PF01292' 'PF09163

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_32231.

PDB 9

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)