Ligand profile

138

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

Bound to: KP13_03811 — Phosphoribosylglycinamide formyltransferase

Via homolog PDB 1jkx UniProt P08179 Formula C₃₀H₃₇N₆O₁₅P
Mol. weight 752.63 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
138
PDB
1jkx
UniProt (similar protein)
P08179
Target protein
KP13_03811

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 752.63 Da
LogP (Crippen) -2.34
H-bond donors 12
H-bond acceptors 15
TPSA 353.54 Ų
Rotatable bonds 17
Aromatic rings 3 / 4
Heavy atoms 52
Fraction sp³ C 0.40
Formula C₃₀H₃₇N₆O₁₅P

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 353.5
  • −1 ≤ LogP ≤ 5 -2.34
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 752.6
  • LogP ≤ 5 -2.34
  • H-bond donors ≤ 5 12
  • H-bond acceptors ≤ 10 15
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 353.5
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)[C@@](Cc2ccc3c(c2)c(nc(n3)N)O)(CNCC(=O)N[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)O
InChI 
InChI=1S/C30H37N6O15P/c31-29-34-18-6-1-14(9-17(18)26(43)36-29)10-30(46,16-4-2-15(3-5-16)25(42)33-19(28(44)45)7-8-22(38)39)13-32-11-21(37)35-27-24(41)23(40)20(51-27)12-50-52(47,48)49/h1-6,9,19-20,23-24,27,32,40-41,46H,7-8,10-13H2,(H,33,42)(H,35,37)(H,38,39)(H,44,45)(H2,47,48,49)(H3,31,34,36,43)/t19-,20+,23+,24+,27+,30+/m0/s1
InChIKey 
QZUCAWXKEZPFBV-PRICPSHJSA-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)