UCSF

ZINC71280869

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 3rd, 2011 8 Yes

Popular Name: pyrrolidine-2-carboximidamide pyrrolidine-2-carboximidamide

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1310457-96-5 , 1461713-36-9

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) -0.42 -1.51 -28.28 5 3 1 64 114.172 1 ↓
Mid Mid (pH 6-8) -0.42 -0.41 -103.4 6 3 2 68 115.18 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 117 - 119 Enamine Building Blocks
MP 117...119 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS2-9-E Nitric Oxide Synthase, Inducible (cluster #9 Of 9), Eukaryotic Eukaryotes 700 1.08 Binding ≤ 10μM
NOS2-9-E Nitric Oxide Synthase, Inducible (cluster #9 Of 9), Eukaryotic Eukaryotes 9400 0.88 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NOS2_HUMAN P35228 Nitric Oxide Synthase, Inducible, Human 700 1.08 Binding ≤ 1μM
NOS2_HUMAN P35228 Nitric Oxide Synthase, Inducible, Human 700 1.08 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nitric oxide stimulates guanylate cyclase
Phagosomal maturation (early endosomal stage)

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

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