Ligand profile

CHEMBL4214638

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03811 — Phosphoribosylglycinamide formyltransferase

Via homolog UniProt P22102 Formula C₂₁H₂₄N₆O₆

pchembl 8.89 ~1.3 nM

Mol. weight 456.46 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4214638
UniProt (similar protein): P22102
pchembl: 8.890 (~1.3 nM)
Target protein: KP13_03811

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 456.46 Da

LogP (Crippen) 0.84

H-bond donors 6

H-bond acceptors 7

TPSA 204.15 Å²

Rotatable bonds 11

Aromatic rings 3 / 3

Heavy atoms 33

Fraction sp³ C 0.33

Formula C₂₁H₂₄N₆O₆

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 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 204.2
−1 ≤ LogP ≤ 5 0.84

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 456.5
LogP ≤ 5 0.84
H-bond donors ≤ 5 6
H-bond acceptors ≤ 10 7

Veber's rules Fail

Rotatable bonds ≤ 10 11
TPSA ≤ 140 Å² 204.2

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc3)cc2c(=O)[nH]1

InChI

InChI=1S/C21H24N6O6/c22-21-26-17-13(18(30)27-21)9-12(24-17)4-2-1-3-11-5-6-14(23-10-11)19(31)25-15(20(32)33)7-8-16(28)29/h5-6,9-10,15H,1-4,7-8H2,(H,25,31)(H,28,29)(H,32,33)(H4,22,24,26,27,30)/t15-/m0/s1

InChIKey

FSOJIOKMUXQEMI-HNNXBMFYSA-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.

ChEMBL ChEMBL compound CHEMBL4214638 →
UniProt UniProt P22102 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4214638”) →

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)