UCSF

ZINC03875976

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 20 No

Popular Name: 2-Chloroadenosine 2-Chloroadenosine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 146-77-0 , 81012-94-4 , [146-77-0] , [81012-94-4]

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) 0.14 -4.58 -14.68 5 9 0 140 301.69 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 162 TCI
Purity 95% Fluorochem
Purity 98% Fluorochem
PUBCHEM_PATENT_ID EP0010668A1; EP0191561A2; EP0191561B1; EP0198921A1; EP0200508A2; EP0200508B1; EP0203721A2; EP0203721B1; EP0253962A2; EP0253962B1; EP0267607A1; EP0267607B1; EP0269574A2; EP0269574B1; EP0323807A2; EP0354638A2; EP0381193A2; EP0381193B1; EP0383868A1; EP039011 IBM Patent Data
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sigma Chemical Company; NCC_SUPPLIER_STRUCTURE_ID : C5134 NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sigma Chemical Company; SUPPLIER_STRUCTURE_ID: C5134 NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 18 0.54 Binding ≤ 10μM
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 20 0.54 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.57 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 76 0.50 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 160 0.48 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 920 0.42 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 87 0.49 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 3200 0.38 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.36 Functional ≤ 10μM
ADCY2-1-E Adenylate Cyclase Type II (cluster #1 Of 1), Eukaryotic Eukaryotes 460 0.44 Functional ≤ 10μM
Z50597-2-O Rattus Norvegicus (cluster #2 Of 5), Other Other 920 0.42 Binding ≤ 10μM
Z50425-15-O Plasmodium Falciparum (cluster #15 Of 22), Other Other 7943 0.36 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 620 0.43 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 10000 0.35 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 3000 0.39 Functional ≤ 10μM
Z80945-1-O HEp-2 (Laryngeal Carcinoma Cells) (cluster #1 Of 4), Other Other 3000 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 18.4 0.54 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 25 0.53 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 1.3 0.62 Binding ≤ 1μM
AA2AR_CAVPO P46616 Adenosine A2a Receptor, Guinea Pig 8 0.57 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 1.3 0.62 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 120 0.48 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 1.3 0.62 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 650 0.43 Binding ≤ 1μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 1.3 0.62 Binding ≤ 1μM
Z50597 Z50597 Rattus Norvegicus 1.3 0.62 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 18.4 0.54 Binding ≤ 10μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 25 0.53 Binding ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 1.3 0.62 Binding ≤ 10μM
AA2AR_CAVPO P46616 Adenosine A2a Receptor, Guinea Pig 8 0.57 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 1.3 0.62 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 120 0.48 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 1.3 0.62 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 1630 0.41 Binding ≤ 10μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 1.3 0.62 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 1.3 0.62 Binding ≤ 10μM
AA2AR_CAVPO P46616 Adenosine A2a Receptor, Guinea Pig 8000 0.36 Functional ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 460 0.44 Functional ≤ 10μM
ADCY2_RAT P26769 Adenylate Cyclase Type II, Rat 460 0.44 Functional ≤ 10μM
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 10000 0.35 Functional ≤ 10μM
Z80945 Z80945 HEp-2 (Laryngeal Carcinoma Cells) 3000 0.39 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 3000 0.39 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.35 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 620 0.43 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
Adenylate cyclase activating pathway
Adenylate cyclase inhibitory pathway
G alpha (i) signalling events
G alpha (s) signalling events
G alpha (z) signalling events
Glucagon signaling in metabolic regulation
NGF-independant TRKA activation
PKA activation
PKA activation in glucagon signalling
Vasopressin regulates renal water homeostasis via Aquaporins

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