Ligand profile

CHEMBL3628347

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03811 — Phosphoribosylglycinamide formyltransferase

Via homolog UniProt P22102 Formula C₁₉H₂₁N₅O₆S
pchembl 7.00 ~100.0 nM
Mol. weight 447.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3628347
UniProt (similar protein)
P22102
pchembl
7.000 (~100.0 nM)
Target protein
KP13_03811

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 447.47 Da
LogP (Crippen) 1.67
H-bond donors 5
H-bond acceptors 9
TPSA 194.66 Ų
Rotatable bonds 10
Aromatic rings 3 / 3
Heavy atoms 31
Fraction sp³ C 0.32
Formula C₁₉H₂₁N₅O₆S

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 194.7
  • −1 ≤ LogP ≤ 5 1.67
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 447.5
  • LogP ≤ 5 1.67
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 194.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc(N)c2c(CCCc3cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cs3)coc2n1
InChI 
InChI=1S/C19H21N5O6S/c20-15-14-9(7-30-17(14)24-19(21)23-15)2-1-3-11-6-10(8-31-11)16(27)22-12(18(28)29)4-5-13(25)26/h6-8,12H,1-5H2,(H,22,27)(H,25,26)(H,28,29)(H4,20,21,23,24)/t12-/m0/s1
InChIKey 
YSCGOYFEYRSGDL-LBPRGKRZSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Curation
pdb_similarity_tanimoto
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 23

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

Ligand PDB entry

ChEMBL 73

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)