UCSF

ZINC00006989

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) 0.72 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

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 5.52e-01 g/l DrugBank-experimental
Therapy Kinase inhibitors: ROCK inhibitor SMDC Iconix
Target ROCK Selleck Chemicals
UniProt Database Links ROCK1_BOVIN; ROCK1_HUMAN; ROCK1_MOUSE; ROCK1_PANTR; ROCK1_RABIT; ROCK1_RAT; ROCK2_BOVIN; ROCK2_HUMAN; ROCK2_MOUSE; ROCK2_RAT ChEBI

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 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
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KPCE_HUMAN Q02156 Protein Kinase C Epsilon, Human 335 0.50 Binding ≤ 1μM
PKN2_HUMAN Q16513 Protein Kinase N2, Human 70 0.56 Binding ≤ 1μM
ROCK1_HUMAN Q13464 Rho-associated Protein Kinase 1, Human 46 0.57 Binding ≤ 1μM
ROCK2_HUMAN O75116 Rho-associated Protein Kinase 2, Human 61 0.56 Binding ≤ 1μM
ROCK2_RAT Q62868 Rho-associated Protein Kinase 2, Rat 800 0.47 Binding ≤ 1μM
CCL2_HUMAN P13500 C-C Motif Chemokine 2, Human 2630.26799 0.43 Binding ≤ 10μM
KPCE_HUMAN Q02156 Protein Kinase C Epsilon, Human 335 0.50 Binding ≤ 10μM
PKN2_HUMAN Q16513 Protein Kinase N2, Human 70 0.56 Binding ≤ 10μM
ROCK1_HUMAN Q13464 Rho-associated Protein Kinase 1, Human 46 0.57 Binding ≤ 10μM
ROCK2_RAT Q62868 Rho-associated Protein Kinase 2, Rat 800 0.47 Binding ≤ 10μM
ROCK2_HUMAN O75116 Rho-associated Protein Kinase 2, Human 61 0.56 Binding ≤ 10μM
KS6A5_HUMAN O75582 Ribosomal Protein S6 Kinase Alpha 5, Human 8300 0.40 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 4750 0.41 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Apoptotic cleavage of cellular proteins
ATF4 activates genes
Chemokine receptors bind chemokines
CREB phosphorylation
DAG and IP3 signaling
Effects of PIP2 hydrolysis
EPHA-mediated growth cone collapse
EPHB-mediated forward signaling
ERK/MAPK targets
G alpha (12/13) signalling events
G alpha (z) signalling events
NCAM signaling for neurite out-growth
Recycling pathway of L1
Role of phospholipids in phagocytosis
Sema4D induced cell migration and growth-cone collapse
VEGFA-VEGFR2 Pathway

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