UCSF

ZINC03875336

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 22 Yes

Popular Name: Cocaine Cocaine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 50-36-2 , 53-21-4

Other Names:

(-)-Cocaine

(-)-Cocaine base

(-)-cocaine; 2-methyl-3beta-hydroxy-1alphaH,5alphaH-tropane-2beta-carboxylate benzoate (ester); Benzoylmethylecgonine; Cocain; Cocaina; Kokain; Neurocaine; [1R-(exo,exo)]-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid, methyl ester; c

(1R,2R,3S,5S)-2-(methoxycarbonyl)tropan-3-yl benzoate

(1R,2R,3S,5S)-2-Methoxycarbonyltropan-3-yl benzoate

(1R,2R,3S,5S)-2-Methoxycarbonyltropan-3-yl benzoate; 1-Cocaine; 1-alpha-H,5-alpha-H-Tropane-2-beta-carboxylic acid, 3-beta-hydroxy-, methyl ester, benzoate; 2-beta-Carbomethoxy-3-beta-benzoxytropane; 2-beta-Tropanecarboxylic acid, 3-beta-hydroxy-, methyl

(−)-cocaine

(−)-cocaine;Benzoylmethylecgonine;beta-Cocain;Cocain;Kokain;Neurocaine

(R)-Cocaine

caine

1-Cocaine

1i7z

1q72

2-beta-Carbomethoxy-3-beta-benzoxytropane

2-beta-Tropanecarboxylic acid, 3-beta-hydroxy-, methyl ester, benzoate (ester)

2beta-Carbomethoxy-3beta-benzoxytropane

3-Tropanylbenzoate-2-carboxylic acid methyl ester

3beta-Hydroxy-2beta-tropanecarboxylic acid methyl ester benzoate (ester)

50-36-2

50-36-2; C01416; Cocaine; beta-Cocain; l-Cocain

53-21-4 (hydrochloride)

53-21-4; Cocaine hydrochloride (JP16/USP); Cocaine hydrochloride (TN); D02182

610089_ALDRICH

610089_FLUKA

AC-16037

AC-20208

AC1L1EK2

AC1L1L2T

AC1L3U2D

AC1L9JBL

Allococaine

Allopseudococaine

Badrock

Bazooka

Benzoylethylecgonine

Benzoylmethylecgonine

Benzoylmethylecgonine;beta-Cocain;Neurocaine;(?)-cocaine;Kokain;Cocain

Bernice

Bernies

Beta-Cocain

Blast

Blizzard

Blow

Bouncing Powder

Bump

Burese

C" Carrie

C01416

C8912_SIGMA

Cabello

Candy

Carrie

Caviar

Cecil

Charlie

CHEBI:27958

CHEBI:41642; CHEBI:3801; CHEBI:23346

Chicken Scratch

Cholly

CID11779748

CID2826

CID446220

CID5760

COC

Coca

Cocain

Cocain-chlorhydrat; Cocaine HCl; Cocaine chloride; Cocaine muriate; l-Cocaine hydrochloride

Cocaina

Cocaine (BAN

Cocaine (TN)

Cocaine (USP)

Cocaine Free Base

Cocaine hydrochloride

Cocaine solution

Cocaine [BAN]

cocaine(1+)

Cocaine, l-

Cocaine-M

cocaine; cocaine cation

cocainum

Cocktail

Coke

Cola

Corine

CPD-9776

CPD-9776; cocaine

Crack

Crack cocaine

D-pseudococaine

D00110

Dama Blanca

DAP000834

DB00907

DEA No. 9041

Delcaine

Depsococaine

Dextrocaine

DivK1c_000975

Dust

Ecgonine methyl ester benzoate

Ecgonine methyl ester benzoate solution

Ecgonine, methyl ester, benzoate (ester)

EINECS 200-032-7

Eritroxilina

Erytroxylin

Flake

Flex

Florida Snow

Foo Foo

Freeze

G-Rock

Girl

Gold Dust

Goofball

Green Gold

Happy Dust

Happy Powder

Happy Trails

Heaven

Hell

HSDB 6469

IDI1_000975

Isocaine

Isococain

Isococaine

Jam

KBio1_000975

Kibbles N' Bits

Kokain

Kokan

Kokayeen

L-Cocain

L-Cocaine

L000836

Lady

Leaf

Line

LS-157759

methyl (1S,4R,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate

methyl (3S,4R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate

Methyl 3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate

Methyl 3beta-hydroxy-1alphaH,5alphaH-tropane-2beta-carboxylate benzoate (ester)

Methyl Benzoylecgonine

MFCD00058119

MLS002320697

MolPort-002-535-520

MolPort-003-937-722

Moonrocks

NCGC00159467-02

nchembio.284-comp4

Neurocaine

NINDS_000975

Nose candy

Pimp's Drug

Prime Time

Pseudoallococaine

Pseudococaine

Rock

Sleighride

SMR001338843

Snort

Snow

Snow (birds)

Star Dust

Star-Spangled Powder

STOCK1N-68258

Sugar

Sweet Stuff

Toke

Toot

Trails

UNII-I5Y540LHVR

USP)

USP); Cocaine HCl (JAN

USP); Cocaine Hydrochloride (JAN

White girl or lady

Yeyo

Zip

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) 2.87 3.63 -32.13 1 5 1 57 304.366 5 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 5.03e+00 g/l DrugBank-approved
UniProt Database Links CART_BOVIN; CART_HUMAN; CART_MOUSE; CART_PIG; CART_RAT; CCNL1_RAT; COCE_RHOSM; CSPG5_RAT; EST1_HUMAN; EST2_HUMAN; GPSM1_RAT; GRK5_RAT; MECP2_RAT; MER_ERYCB; MOODY_DROME; MOODY_DROPS; MR1AA_DANRE; MR1AL_DANRE; MR1BA_DANRE; MR1BB_DANRE; NACC1_MOUSE; NACC1_R ChEBI
Patent Database Links EP0821957; EP0974363; EP1055665; EP1078637; EP1083178; EP1130018; EP1130020; EP1178047; EP1178048; EP1211247; EP1231212; EP1279666; EP1364957; EP1364958; EP1367055; EP1378267; EP1382605; EP1400529; EP1405646; EP1571141; EP1571147; EP1577317; EP1586347; EP ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-2-E Dopamine Transporter (cluster #2 Of 3), Eukaryotic Eukaryotes 9820 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 9820 0.32 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine clearance from the synaptic cleft
Na+/Cl- dependent neurotransmitter transporters

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