Ligand profile

CHEMBL84904

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03811 — Phosphoribosylglycinamide formyltransferase

Via homolog UniProt P22102 Formula C₁₉H₂₃N₅O₆S
pchembl 7.42 ~38.0 nM
Mol. weight 449.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL84904
UniProt (similar protein)
P22102
pchembl
7.420 (~38.0 nM)
Target protein
KP13_03811

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 449.49 Da
LogP (Crippen) 1.12
H-bond donors 6
H-bond acceptors 9
TPSA 201.75 Ų
Rotatable bonds 11
Aromatic rings 2 / 2
Heavy atoms 31
Fraction sp³ C 0.32
Formula C₁₉H₂₃N₅O₆S

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 201.7
  • −1 ≤ LogP ≤ 5 1.12
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 449.5
  • LogP ≤ 5 1.12
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 201.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc(N)c(SCCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(O)n1
InChI 
InChI=1S/C19H23N5O6S/c20-15-14(17(28)24-19(21)23-15)31-9-1-2-10-3-5-11(6-4-10)16(27)22-12(18(29)30)7-8-13(25)26/h3-6,12H,1-2,7-9H2,(H,22,27)(H,25,26)(H,29,30)(H5,20,21,23,24,28)/t12-/m0/s1
InChIKey 
GCOANCQEKIHPTN-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)