UCSF

ZINC00006486

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 20 Yes

Popular Name: Fasudil hydrochloride Fasudil hydrochloride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 103745-39-7 , 103745-39-7; 105628-07-7; 133337-43-6 , 105628-07-7 , 133337-43-6 , 203911-27-7 , 203911-27-7 / '105628-07-7 , [105628-07-7] , [203911-27-7]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 0.88 3.5 -58.49 2 5 1 67 292.384 2 ↓
Hi High (pH 8-9.5) 0.88 2.33 -15.91 1 5 0 62 291.376 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 146 - 148 Enamine Building Blocks
MP 146...148 Enamine Building Blocks
ALOGPS_SOLUBILITY 5.31e-01 g/l DrugBank-experimental
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 98% Fluorochem
Therapy Kinase inhibitors: inhibitor of Rho-dependent kinases SMDC Pharmakon
Target ROCK Selleck Chemicals
therap vasodilator (cerebral), Ca antagonist MicroSource World Drugs

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCL2-1-E C-C Motif Chemokine 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 6918 0.36 Binding ≤ 10μM
KAPCA-2-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 460 0.44 Binding ≤ 10μM
KAPCB-2-E CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 460 0.44 Binding ≤ 10μM
KAPCG-1-E CAMP-dependent Protein Kinase, Gamma Catalytic Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 460 0.44 Binding ≤ 10μM
KPCE-4-E Protein Kinase C Epsilon (cluster #4 Of 5), Eukaryotic Eukaryotes 3000 0.39 Binding ≤ 10μM
KS6A5-1-E Ribosomal Protein S6 Kinase Alpha 5 (cluster #1 Of 3), Eukaryotic Eukaryotes 5000 0.37 Binding ≤ 10μM
MYLK-1-E Myosin Light Chain Kinase, Smooth Muscle (cluster #1 Of 1), Eukaryotic Eukaryotes 3600 0.38 Binding ≤ 10μM
PKN1-1-E Protein Kinase N1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.40 Binding ≤ 10μM
PKN2-1-E Protein Kinase N2 (cluster #1 Of 1), Eukaryotic Eukaryotes 780 0.43 Binding ≤ 10μM
ROCK1-2-E Rho-associated Protein Kinase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 180 0.47 Binding ≤ 10μM
ROCK2-1-E Rho-associated Protein Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1900 0.40 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 7500 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KAPCA_HUMAN P17612 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Human 460 0.44 Binding ≤ 1μM
KAPCB_HUMAN P22694 CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit, Human 460 0.44 Binding ≤ 1μM
KAPCG_HUMAN P22612 CAMP-dependent Protein Kinase, Gamma Catalytic Subunit, Human 460 0.44 Binding ≤ 1μM
PKN2_HUMAN Q16513 Protein Kinase N2, Human 780 0.43 Binding ≤ 1μM
ROCK1_HUMAN Q13464 Rho-associated Protein Kinase 1, Human 100 0.49 Binding ≤ 1μM
ROCK2_HUMAN O75116 Rho-associated Protein Kinase 2, Human 180 0.47 Binding ≤ 1μM
CCL2_HUMAN P13500 C-C Motif Chemokine 2, Human 6918.30971 0.36 Binding ≤ 10μM
KAPCA_HUMAN P17612 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Human 460 0.44 Binding ≤ 10μM
KAPCB_HUMAN P22694 CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit, Human 460 0.44 Binding ≤ 10μM
KAPCG_HUMAN P22612 CAMP-dependent Protein Kinase, Gamma Catalytic Subunit, Human 460 0.44 Binding ≤ 10μM
MYLK_HUMAN Q15746 Myosin Light Chain Kinase, Smooth Muscle, Human 3600 0.38 Binding ≤ 10μM
KPCE_HUMAN Q02156 Protein Kinase C Epsilon, Human 3000 0.39 Binding ≤ 10μM
PKN1_HUMAN Q16512 Protein Kinase N1, Human 1700 0.40 Binding ≤ 10μM
PKN2_HUMAN Q16513 Protein Kinase N2, Human 4000 0.38 Binding ≤ 10μM
ROCK1_HUMAN Q13464 Rho-associated Protein Kinase 1, Human 100 0.49 Binding ≤ 10μM
ROCK2_RAT Q62868 Rho-associated Protein Kinase 2, Rat 1900 0.40 Binding ≤ 10μM
ROCK2_HUMAN O75116 Rho-associated Protein Kinase 2, Human 1348.96288 0.41 Binding ≤ 10μM
KS6A5_HUMAN O75582 Ribosomal Protein S6 Kinase Alpha 5, Human 5000 0.37 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 6100 0.37 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Apoptotic cleavage of cellular proteins
ATF4 activates genes
Chemokine receptors bind chemokines
CREB phosphorylation
CREB phosphorylation through the activation of Adenylate Cyclase
DAG and IP3 signaling
DARPP-32 events
Effects of PIP2 hydrolysis
EPHA-mediated growth cone collapse
EPHB-mediated forward signaling
ERK/MAPK targets
Factors involved in megakaryocyte development and platelet production
G alpha (12/13) signalling events
G alpha (z) signalling events
Glucagon-like Peptide-1 (GLP1) regulates insulin secretion
Gluconeogenesis
Hormone-sensitive lipase (HSL)-mediated triacylglycerol hydrolysis
Interleukin-3, 5 and GM-CSF signaling
Loss of Nlp from mitotic centrosomes
Loss of proteins required for interphase microtubule organization from the ce
NCAM signaling for neurite out-growth
PKA activation
PKA activation in glucagon signalling
PKA-mediated phosphorylation of CREB
PKA-mediated phosphorylation of key metabolic factors
Rap1 signalling
Recruitment of mitotic centrosome proteins and complexes
Recycling pathway of L1
Regulation of insulin secretion
Regulation of PLK1 Activity at G2/M Transition
Role of phospholipids in phagocytosis
Sema4D induced cell migration and growth-cone collapse
Smooth Muscle Contraction
Vasopressin regulates renal water homeostasis via Aquaporins
VEGFA-VEGFR2 Pathway

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

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