UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: HYDROXYFASUDIL HYDROXYFASUDIL

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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 0.34 Binding ≤ 10μM
KCNH2-2-E HERG (cluster #2 Of 5), Eukaryotic Eukaryotes 7943 0.34 Binding ≤ 10μM
ROCK1-1-E Rho-associated Protein Kinase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 759 0.41 Binding ≤ 10μM
ROCK2-1-E Rho-associated Protein Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 575 0.42 Binding ≤ 10μM

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) 0.33 2.25 -60.06 3 6 1 87 308.383 2 ↓
Hi High (pH 8-9.5) 0.33 1.07 -15.69 2 6 0 82 307.375 2 ↓

Analogs

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Popular Name: Fasudil hydrochloride Fasudil hydrochloride

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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

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 ↓

Analogs

3873971
3873971

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Popular Name: Y-27632 DIHYDROCHLORIDE Y-27632 DIHYDROCHLORIDE

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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 2630 0.43 Binding ≤ 10μM
KPCE-1-E Protein Kinase C Epsilon (cluster #1 Of 5), Eukaryotic Eukaryotes 335 0.50 Binding ≤ 10μM
KS6A5-2-E Ribosomal Protein S6 Kinase Alpha 5 (cluster #2 Of 3), Eukaryotic Eukaryotes 8300 0.40 Binding ≤ 10μM
PKN2-1-E Protein Kinase N2 (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.56 Binding ≤ 10μM
PKN2-1-E Protein Kinase N2 (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.48 Binding ≤ 10μM
ROCK1-2-E Rho-associated Protein Kinase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 140 0.53 Binding ≤ 10μM
ROCK1-2-E Rho-associated Protein Kinase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 871 0.47 Binding ≤ 10μM
ROCK2-2-E Rho-associated Protein Kinase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 245 0.51 Binding ≤ 10μM
ROCK2-2-E Rho-associated Protein Kinase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 800 0.47 Binding ≤ 10μM
Z50597-6-O Rattus Norvegicus (cluster #6 Of 12), Other Other 4750 0.41 Functional ≤ 10μM

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) 0.72 3.52 -39.49 4 4 1 70 248.35 3 ↓
Hi High (pH 8-9.5) 1.72 5.1 -91.09 7 8 2 122 438.507 5 ↓

Parameters Provided:

target.name = CCL2-1-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'CCL2-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=CCL2-1-E&target.type=B10&filter.purchasability=purchasable

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