UCSF

ZINC36338549

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 27 No

Popular Name: 1-benzyloxy-3-[3-(4-pyridyl)-1H-indol-6-yl]urea 1-benzyloxy-3-[3-(4-pyridyl)-1H-…

Find On: PubMed — Wikipedia — Google

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.63 8.95 -18.71 3 6 0 79 358.401 5 ↓
Lo Low (pH 4.5-6) 3.63 9.43 -45.14 4 6 1 80 359.409 5 ↓
Lo Low (pH 4.5-6) 3.00 9.04 -54.08 3 6 1 77 359.409 5 ↓
Lo Low (pH 4.5-6) 3.00 9.04 -53.45 3 6 1 77 359.409 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
IMDH2-2-E Inosine-5'-monophosphate Dehydrogenase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 76 0.37 Binding ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other Other 4600 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
IMDH2_HUMAN P12268 Inosine-5'-monophosphate Dehydrogenase 2, Human 76 0.37 Binding ≤ 1μM
IMDH2_HUMAN P12268 Inosine-5'-monophosphate Dehydrogenase 2, Human 76 0.37 Binding ≤ 10μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 4600 0.28 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Purine ribonucleoside monophosphate biosynthesis

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.