Binder profile

2ER

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

Bound to: PA3151 — imidazole glycerol phosphate synthase subunit HisF

Via homolog PDB 5ab3 UniProt P10372 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
PA3151

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.

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 search.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00977

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other binders for this protein

Quick navigation to other ligands bound to PA3151.

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)