UCSF

ZINC24773728

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 20th, 2009 17 No

Popular Name: N-{(4s)-4-Amino-5-[(2-Aminoethyl)Amino]Pentyl}-N'-Nitroguanidine N-{(4s)-4-Amino-5-[(2-Aminoethyl…

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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) -3.18 -1.74 -126.95 10 9 2 164 249.319 10 ↓
Mid Mid (pH 6-8) -3.18 -2.12 -112.39 9 9 1 166 248.311 10 ↓
Lo Low (pH 4.5-6) -3.18 -0.36 -249.23 11 9 3 168 250.327 10 ↓
Lo Low (pH 4.5-6) -3.18 -0.37 -255.43 11 9 3 168 250.327 10 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 3.38e-01 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-2-E Nitric-oxide Synthase, Brain (cluster #2 Of 7), Eukaryotic Eukaryotes 100 0.58 Binding ≤ 10μM
NOS3-1-E Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic Eukaryotes 80 0.58 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NOS1_RAT P29476 Nitric-oxide Synthase, Brain, Rat 120 0.57 Binding ≤ 1μM
NOS1_HUMAN P29475 Nitric-oxide Synthase, Brain, Human 0.15 0.81 Binding ≤ 1μM
NOS3_HUMAN P29474 Nitric-oxide Synthase, Endothelial, Human 80 0.58 Binding ≤ 1μM
NOS1_RAT P29476 Nitric-oxide Synthase, Brain, Rat 120 0.57 Binding ≤ 10μM
NOS1_HUMAN P29475 Nitric-oxide Synthase, Brain, Human 0.15 0.81 Binding ≤ 10μM
NOS3_HUMAN P29474 Nitric-oxide Synthase, Endothelial, Human 80 0.58 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
eNOS activation
Nitric oxide stimulates guanylate cyclase
NOSIP mediated eNOS trafficking
NOSTRIN mediated eNOS trafficking
Phagosomal maturation (early endosomal stage)
Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation
VEGFR2 mediated vascular permeability

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

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