UCSF

ZINC13675870

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 18 Yes

Popular Name: (4S)-7-chloro-4-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol (4S)-7-chloro-4-phenyl-1,2,3,4-t…

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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) 3.24 4.28 -5.37 2 2 0 32 259.736 1 ↓
Hi High (pH 8-9.5) 3.24 4.94 -45.82 1 2 -1 35 258.728 1 ↓
Mid Mid (pH 6-8) 3.24 6.33 -72.42 2 2 0 40 259.736 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADCY2-2-E Adenylate Cyclase Type II (cluster #2 Of 2), Eukaryotic Eukaryotes 1257 0.46 Binding ≤ 10μM
ADCY3-2-E Adenylate Cyclase Type III (cluster #2 Of 2), Eukaryotic Eukaryotes 1257 0.46 Binding ≤ 10μM
ADCY4-2-E Adenylate Cyclase Type IV (cluster #2 Of 2), Eukaryotic Eukaryotes 1257 0.46 Binding ≤ 10μM
ADCY5-2-E Adenylate Cyclase Type V (cluster #2 Of 2), Eukaryotic Eukaryotes 1257 0.46 Binding ≤ 10μM
ADCY6-2-E Adenylate Cyclase Type VI (cluster #2 Of 2), Eukaryotic Eukaryotes 1257 0.46 Binding ≤ 10μM
ADCY8-1-E Adenylate Cyclase Type VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 1257 0.46 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 565 0.49 Binding ≤ 10μM
Q8CFM9-1-E Adenylate Cyclase Type VII (cluster #1 Of 1), Eukaryotic Eukaryotes 1257 0.46 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 3620 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 565 0.49 Binding ≤ 1μM
ADCY2_RAT P26769 Adenylate Cyclase Type II, Rat 1257 0.46 Binding ≤ 10μM
ADCY3_RAT P21932 Adenylate Cyclase Type III, Rat 1257 0.46 Binding ≤ 10μM
ADCY4_RAT P26770 Adenylate Cyclase Type IV, Rat 1257 0.46 Binding ≤ 10μM
ADCY5_RAT Q04400 Adenylate Cyclase Type V, Rat 1257 0.46 Binding ≤ 10μM
ADCY6_RAT Q03343 Adenylate Cyclase Type VI, Rat 1257 0.46 Binding ≤ 10μM
Q8CFM9_RAT Q8CFM9 Adenylate Cyclase Type VII, Rat 1257 0.46 Binding ≤ 10μM
ADCY8_RAT P40146 Adenylate Cyclase Type VIII, Rat 1257 0.46 Binding ≤ 10μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 3620 0.42 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 3620 0.42 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

No pre-computed analogs available. Try a structural similarity search.