Ligand profile

U89

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

Bound to: KP13_03811 — Phosphoribosylglycinamide formyltransferase

Via homolog PDB 1gar UniProt P08179 Formula C₂₇H₃₈N₇O₁₂PS
Mol. weight 715.68 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
U89
PDB
1gar
UniProt (similar protein)
P08179
Target protein
KP13_03811

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 715.68 Da
LogP (Crippen) -0.31
H-bond donors 9
H-bond acceptors 12
TPSA 317.66 Ų
Rotatable bonds 21
Aromatic rings 2 / 2
Heavy atoms 48
Fraction sp³ C 0.44
Formula C₂₇H₃₈N₇O₁₂PS

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 317.7
  • −1 ≤ LogP ≤ 5 -0.31
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 715.7
  • LogP ≤ 5 -0.31
  • H-bond donors ≤ 5 9
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 21
  • TPSA ≤ 140 Ų 317.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N(CCCC2=C(N=C(NC2=O)N)N)C(=O)CSCC(=O)NCCCCOP(=O)(O)O
InChI 
InChI=1S/C27H38N7O12PS/c28-23-18(25(40)33-27(29)32-23)4-3-12-34(21(36)15-48-14-20(35)30-11-1-2-13-46-47(43,44)45)17-7-5-16(6-8-17)24(39)31-19(26(41)42)9-10-22(37)38/h5-8,19H,1-4,9-15H2,(H,30,35)(H,31,39)(H,37,38)(H,41,42)(H2,43,44,45)(H5,28,29,32,33,40)/t19-/m0/s1
InChIKey 
WIBNWPBCQGWSJV-IBGZPJMESA-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
PF00551

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_03811.

PDB 22

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

Ligand PDB entry

ChEMBL 74

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)