UCSF

ZINC18207215

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2008 26 Yes

Popular Name: KW-3902 KW-3902

Find On: PubMed — Wikipedia — Google

CAS Number: 136199-02-5

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) 3.95 10.93 -6.89 1 6 0 73 356.47 5 ↓
Mid Mid (pH 6-8) 3.95 11.29 -34.79 2 6 1 74 357.478 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 0 0.00 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 230 0.36 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 510 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 0.19 0.52 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 0.19 0.52 Binding ≤ 1μM
AA1R_MOUSE Q60612 Adenosine A1 Receptor, Mouse 0.145 0.53 Binding ≤ 1μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 0.295 0.51 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 108 0.38 Binding ≤ 1μM
AA2AR_CAVPO P46616 Adenosine A2a Receptor, Guinea Pig 230 0.36 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 170 0.36 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 380 0.35 Binding ≤ 1μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 108 0.38 Binding ≤ 1μM
AA1R_BOVIN P28190 Adenosine A1 Receptor, Bovin 0.19 0.52 Binding ≤ 10μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 0.19 0.52 Binding ≤ 10μM
AA1R_MOUSE Q60612 Adenosine A1 Receptor, Mouse 0.145 0.53 Binding ≤ 10μM
AA1R_HUMAN P30542 Adenosine A1 Receptor, Human 0.295 0.51 Binding ≤ 10μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 108 0.38 Binding ≤ 10μM
AA2AR_CAVPO P46616 Adenosine A2a Receptor, Guinea Pig 230 0.36 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 170 0.36 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 380 0.35 Binding ≤ 10μM
AA2BR_HUMAN P29275 Adenosine A2b Receptor, Human 108 0.38 Binding ≤ 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% )