Ligand profile

2ER

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

Bound to: KP13_03773 — Imidazole glycerol phosphate synthase subunit

Via homolog PDB 5ab3 UniProt P10372 Formula C₁₅H₂₅N₅O₁₅P₂
Mol. weight 577.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
2ER
PDB
5ab3
UniProt (similar protein)
P10372
Target protein
KP13_03773

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 577.33 Da
LogP (Crippen) -4.45
H-bond donors 10
H-bond acceptors 14
TPSA 326.04 Ų
Rotatable bonds 14
Aromatic rings 1 / 2
Heavy atoms 37
Fraction sp³ C 0.60
Formula C₁₅H₂₅N₅O₁₅P₂

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 326.0
  • −1 ≤ LogP ≤ 5 -4.45
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 577.3
  • LogP ≤ 5 -4.45
  • H-bond donors ≤ 5 10
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 326.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1nc(c(n1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N\C=N/CC(=O)[C@@H]([C@@H](COP(=O)(O)O)O)O)C(=O)N
InChI 
InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/t7-,8-,10+,11-,12-,15-/m1/s1
InChIKey 
BLKFNHOCHNCLII-GHVQHMAVSA-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
PF00977

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_03773.

PDB 6

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)