Ligand profile

FCG

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

Bound to: KP13_04940 — N-methyl-L-tryptophan oxidase

Via homolog PDB 2a89 UniProt P40859 Formula C₃₀H₄₃N₉O₁₆P₂
Mol. weight 847.67 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FCG
PDB
2a89
UniProt (similar protein)
P40859
Target protein
KP13_04940

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 847.67 Da
LogP (Crippen) -2.89
H-bond donors 12
H-bond acceptors 21
TPSA 370.36 Ų
Rotatable bonds 13
Aromatic rings 3 / 7
Heavy atoms 57
Fraction sp³ C 0.60
Formula C₃₀H₄₃N₉O₁₆P₂

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 370.4
  • −1 ≤ LogP ≤ 5 -2.89
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 847.7
  • LogP ≤ 5 -2.89
  • H-bond donors ≤ 5 12
  • H-bond acceptors ≤ 10 21
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 370.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc2c(cc1C)[N@]3[C@@H](CC[C@@]34C(N2C[C@@H]([C@@H]([C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6ncnc7N)O)O)O)O)O)NC(=O)NC4O)O
InChI 
InChI=1S/C30H43N9O16P2/c1-12-5-14-15(6-13(12)2)39-19(42)3-4-30(39)27(35-29(47)36-28(30)46)37(14)7-16(40)21(43)17(41)8-52-56(48,49)55-57(50,51)53-9-18-22(44)23(45)26(54-18)38-11-34-20-24(31)32-10-33-25(20)38/h5-6,10-11,16-19,21-23,26-28,40-46H,3-4,7-9H2,1-2H3,(H,48,49)(H,50,51)(H2,31,32,33)(H2,35,36,47)/t16-,17+,18+,19+,21-,22+,23+,26+,27?,28?,30-/m0/s1
InChIKey 
JIPQJEPHOHUOJG-MBRHRGDASA-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
PF01266

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_04940.

PDB 10

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)