UCSF

ZINC00003911

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 22 No

Other Names:

(+-)-4-(2-((3-(p-Hydroxyphenyl)-1-methylpropyl)amino)ethyl)pyrocatechol

(+-)-4-(2-((3-(p-Hydroxyphenyl)-1-methylpropyl)amino)ethyl)pyrocatechol hydrochloride; 1,2-Benzenediol, 4-(2-((3-(4-hydroxyphenyl)-1-methylpropyl)amino)ethyl)-, hydrochloride, (+-)-; 4-(2-((3-(p-Hydroxyphenyl)-1-methylpropyl)amino)ethyl)pyrocatecholhydroc

(+-)-4-(2-((3-(p-hydroxyphenyl)-1-methylpropyl)amino)ethyl)pyrocatechol hydrochloride; 4-(2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)benzene-1,2-diol hydrochloride; DL-dobutamine hydrochloride; dobutamine HCl

(+-)-4-(2-((3-(p-hydroxyphenyl)-1-methylpropyl)amino)ethyl)pyrocatechol; 3,4-dihydroxy-N-[3-(4-hydroxyphenyl)-1-methylpropyl]-beta-phenylethylamine; DL-dobutamine; Dobutamine; rac-dobutamine; racemic-dobutamine

(R)-3,4-dihydroxy-N-[3-(4-hydroxyphenyl)-1-methylpropyl]-beta-phenylethylamine; (R)-4-(2-((3-(p-hydroxyphenyl)-1-methylpropyl)amino)ethyl)pyrocatechol

(R)-dobutamine

1,2-Benzenediol, 4-(2-((3-(4-hydroxyphenyl)-1-methylpropyl)amino)ethyl)-, (+-)-

1,2-Benzenediol, 4-(2-((3-(4-hydroxyphenyl)-1-methylpropyl)amino)ethyl)-, hydrochloride, (+-)-; 1,2-Benzenediol, 4-(2-((3-(4-hydroxyphenyl)-1-methylpropyl)amino)ethyl)-, hydrochloride,(+-)-; C18H23NO3.HCl; Dobutamina clorhidrato [Spanish]; Dobutamine hydr

1,2-Benzenediol, 4-[2-[[3-(4-hydroxyphenyl)-1-methylpropyl]amino]ethyl]-, (.+/-.)-

101626-66-8; D03881; Dobutamine tartrate (USP)

3,4-dihydroxy-N-[3-(4-hydroxyphenyl)-1-methylpropyl]-beta-phenylethylamine

34368-04-2

34368-04-2 (Parent)

34368-04-2; C06967; Dobutamine

4-(2-{[3-(4-hydroxyphenyl)-1-methylpropyl]amino}ethyl)benzene-1,2-diol

4-(2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)benzene-1,2-diol

4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol

49745-95-1; D00632; Dobutamine hydrochloride (JP16/USP); Dobutrex (TN)

49745-95-1; Dobutamine hydrochloride; Prestwick_741

52663-81-7 (hydrochloride)

74753-15-4

74753-15-4 (hydrobromide)

AC1L1WFF

AC1Q7AD1

BAN

BPBio1_000489

BRD-A78322124-003-03-3

BSPBio_000443

C06967

CHEBI:184505; CHEBI:554519

CHEBI:4670

CHEMBL926

CID36811

Compound 81929; 46236

D03879

DAP000245

DB00841

DL-dobutamine

Dobutamina

Dobutamina [INN-Spanish]

dobutamina; dobutamine; dobutaminum

Dobutamine

Dobutamine (BAN

Dobutamine (USP/INN)

Dobutamine HCl

Dobutamine Hcl in Dextrose 5%

Dobutamine hydrobromide

Dobutamine Hydrochloride

Dobutamine Tartrate (1:1), (S-(R*,R*))-Isomer

Dobutamine [Usan:Ban:Inn]

Dobutamine [Usan]

dobutamine(usp)

DOBUTAMINEHYDROCHLORIDE

Dobutaminum

Dobutaminum [INN-Latin]

Dobutrex

EINECS 277-982-4

FDA

HMS2089K05

INN

Inofrex

Inotrex

JAN

L001157

Lilly 81929

LS-174467

LY 81929

LY-46236

MFCD00153795

MFCD13185823

NCGC00015321-05

NCGC00024629-02

NCGC00024629-03

Posiject

Prestwick0_000352

Prestwick1_000352

Prestwick2_000352

Prestwick3_000352

rac-dobutamine

Racemic-Dobutamine

SPBio_002364

UNII-0WR771DJXV

UNII-3S12J47372

USAN

USAN)

USP

USP)

USP); Dobutamine HCl (BAN

USP); Dobutamine HCl (FDA

USP); Dobutamine Hydrochloride (BAN

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 3.11 3.38 -54.79 5 4 1 77 302.394 7

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.37e-02 g/l DrugBank-approved
MP 184-186° Matrix Scientific
Purity 95% Fluorochem
Purity >98% Matrix Scientific
Therapy beta1 Adrenoceptor agonist SMDC Iconix
Indications heart failure, cardiogenic shock KeyOrganics Bioactives
Indications inotropic KeyOrganics Bioactives
Warnings IRRITANT Matrix Scientific
mechanism Stimulation of beta1 receptors of the sympathetic nervous system IBScreen Bioactives
biological_use Sympathomimetic drug IBScreen Bioactives IBScreen Bioactives
biological_use Used in the treatment of heart failure and cardiogenic shock IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-4-E Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic Eukaryotes 1920 0.36 Binding ≤ 10μM
CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 4350 0.34 Binding ≤ 10μM
CAH13-6-E Carbonic Anhydrase XIII (cluster #6 Of 7), Eukaryotic Eukaryotes 9530 0.32 Binding ≤ 10μM
CAH15-1-E Carbonic Anhydrase 15 (cluster #1 Of 6), Eukaryotic Eukaryotes 390 0.41 Binding ≤ 10μM
CAH2-5-E Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic Eukaryotes 480 0.40 Binding ≤ 10μM
CAH3-1-E Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic Eukaryotes 7400 0.33 Binding ≤ 10μM
CAH4-3-E Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic Eukaryotes 8980 0.32 Binding ≤ 10μM
CAH5A-10-E Carbonic Anhydrase VA (cluster #10 Of 10), Eukaryotic Eukaryotes 730 0.39 Binding ≤ 10μM
CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 890 0.39 Binding ≤ 10μM
CAH6-4-E Carbonic Anhydrase VI (cluster #4 Of 8), Eukaryotic Eukaryotes 9470 0.32 Binding ≤ 10μM
CAH7-2-E Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic Eukaryotes 4300 0.34 Binding ≤ 10μM
CAH9-3-E Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic Eukaryotes 9820 0.32 Binding ≤ 10μM
Z50038-1-O Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other Other 4 0.53 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.32 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 470 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 390 0.41 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 480 0.40 Binding ≤ 1μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 730 0.39 Binding ≤ 1μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 890 0.39 Binding ≤ 1μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 390 0.41 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 1920 0.36 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 480 0.40 Binding ≤ 10μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 7400 0.33 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 8980 0.32 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 9820 0.32 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 730 0.39 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 890 0.39 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 9470 0.32 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 4300 0.34 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 4350 0.34 Binding ≤ 10μM
CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 9530 0.32 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 150 0.43 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.32 Functional ≤ 10μM
Z50038 Z50038 Plasmodium Yoelii Yoelii 3.7 0.54 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Erythrocytes take up carbon dioxide and release oxygen
Erythrocytes take up oxygen and release carbon dioxide
Regulation of gene expression by Hypoxia-inducible Factor
Reversible hydration of carbon dioxide

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