UCSF

ZINC03811810

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 27th, 2005 29 Yes

Popular Name: IB-MECA IB-MECA

Find On: PubMed — Wikipedia — Google

CAS Number: 152918-18-8

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) 1.72 4.03 -15.89 4 10 0 134 510.292 5 ↓

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 6 0.40 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1000 0.29 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 56 0.35 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 20 0.37 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 12 0.38 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 54 0.35 Binding ≤ 1μM
AA1R_MOUSE Q60612 Adenosine A1 Receptor, Mouse 5.9 0.40 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 56 0.35 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 116 0.33 Binding ≤ 1μM
AA2AR_MOUSE Q60613 Adenosine A2a Receptor, Mouse 1000 0.29 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 56 0.35 Binding ≤ 1μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 1.1 0.43 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 0.215 0.47 Binding ≤ 1μM
AA3R_MOUSE Q61618 Adenosine Receptor A3, Mouse 0.1 0.48 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 20 0.37 Binding ≤ 10μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 12 0.38 Binding ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 54 0.35 Binding ≤ 10μM
AA1R_MOUSE Q60612 Adenosine A1 Receptor, Mouse 5.9 0.40 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 56 0.35 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 116 0.33 Binding ≤ 10μM
AA2AR_MOUSE Q60613 Adenosine A2a Receptor, Mouse 1000 0.29 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 56 0.35 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 2040 0.27 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 0.215 0.47 Binding ≤ 10μM
AA3R_RAT P28647 Adenosine A3 Receptor, Rat 1.1 0.43 Binding ≤ 10μM
AA3R_MOUSE Q61618 Adenosine Receptor A3, Mouse 0.1 0.48 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 1 0.43 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
G alpha (i) signalling events
G alpha (s) signalling events
NGF-independant TRKA activation

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