UCSF

ZINC01545255

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 34 Yes

Popular Name: NGB2904 NGB2904

Find On: PubMed — Wikipedia — Google

CAS Numbers: 189060-98-8 , [189061-11-8]

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) 6.42 16.07 -48.1 2 4 1 37 495.474 7 ↓
Mid Mid (pH 6-8) 6.42 13.87 -11.98 1 4 0 36 494.466 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2040 0.23 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 679 0.25 Binding ≤ 10μM
5HT2B-2-E Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 223 0.27 Binding ≤ 10μM
5HT2C-2-E Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 411 0.26 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.35 Binding ≤ 10μM
DRD2-1-E Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1280 0.24 Functional ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.34 Functional ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 642 0.25 Binding ≤ 10μM
Z80091-1-O CHO-hD3 (cluster #1 Of 1), Other Other 5 0.34 Functional ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 911 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104304 Z104304 Adrenergic Receptor Alpha-1 642 0.25 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 112 0.29 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 1.4 0.36 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 1.4 0.36 Binding ≤ 1μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 1.1 0.37 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 223 0.27 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 679 0.25 Binding ≤ 1μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 223 0.27 Binding ≤ 1μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 223 0.27 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 411 0.26 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 642 0.25 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 112 0.29 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 1.4 0.36 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 1.4 0.36 Binding ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 1.1 0.37 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 2040 0.23 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 679 0.25 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 223 0.27 Binding ≤ 10μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 223 0.27 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 223 0.27 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 411 0.26 Binding ≤ 10μM
Z80091 Z80091 CHO-hD3 5 0.34 Functional ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 1280 0.24 Functional ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 14.4 0.32 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine receptors
G alpha (i) signalling events
G alpha (q) signalling events
Serotonin receptors

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