Ligand profile

CHEMBL84605

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03811 — Phosphoribosylglycinamide formyltransferase

Via homolog UniProt P22102 Formula C₁₉H₂₅N₅O₆S₂
pchembl 7.85 ~14.1 nM
Mol. weight 483.57 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL84605
UniProt (similar protein)
P22102
pchembl
7.850 (~14.1 nM)
Target protein
KP13_03811

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 483.57 Da
LogP (Crippen) 1.74
H-bond donors 6
H-bond acceptors 10
TPSA 201.75 Ų
Rotatable bonds 12
Aromatic rings 2 / 2
Heavy atoms 32
Fraction sp³ C 0.42
Formula C₁₉H₂₅N₅O₆S₂

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 1.74
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 483.6
  • LogP ≤ 5 1.74
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 201.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCc1cc(CCCSc2c(N)nc(N)nc2O)sc1C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI 
InChI=1S/C19H25N5O6S2/c1-2-9-8-10(4-3-7-31-14-15(20)23-19(21)24-17(14)28)32-13(9)16(27)22-11(18(29)30)5-6-12(25)26/h8,11H,2-7H2,1H3,(H,22,27)(H,25,26)(H,29,30)(H5,20,21,23,24,28)/t11-/m0/s1
InChIKey 
YBDNVGJNYGPGFB-NSHDSACASA-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)