UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

5760031
5760031
13641436
13641436
13641439
13641439
26380305
26380305
26380308
26380308

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Popular Name: Pregabalin Pregabalin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CA2D1-4-E Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #4 Of 4), Eukaryotic Eukaryotes 37 0.95 Binding ≤ 10μM
CA2D1-4-E Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #4 Of 4), Eukaryotic Eukaryotes 83 0.90 Binding ≤ 10μM
CA2D2-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 80 0.90 Binding ≤ 10μM
CA2D2-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 83 0.90 Binding ≤ 10μM
CA2D3-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 19 0.98 Binding ≤ 10μM
CA2D3-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 83 0.90 Binding ≤ 10μM
CA2D4-1-E Voltage-gated Calcium Channel Alpha2/delta-4 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 19 0.98 Binding ≤ 10μM
O77773-1-E Voltage-dependent Calcium Channel Alpha2delta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 80 0.90 Binding ≤ 10μM

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) 0.66 3.56 -50.02 3 3 0 68 159.229 5 ↓

Analogs

13641436
13641436
13641439
13641439
26380305
26380305
26380308
26380308
5152
5152

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Popular Name: 3-(Aminomethyl)-5-methylhexanoic acid 3-(Aminomethyl)-5-methylhexanoic…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CA2D1-4-E Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #4 Of 4), Eukaryotic Eukaryotes 83 0.90 Binding ≤ 10μM
CA2D1-4-E Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #4 Of 4), Eukaryotic Eukaryotes 620 0.79 Binding ≤ 10μM
CA2D2-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 83 0.90 Binding ≤ 10μM
CA2D2-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 950 0.77 Binding ≤ 10μM
CA2D3-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 83 0.90 Binding ≤ 10μM
CA2D3-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 620 0.79 Binding ≤ 10μM

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) 0.66 3.44 -53.79 3 3 0 68 159.229 5 ↓

Analogs

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Popular Name: Lomerizine hydrochloride Lomerizine hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CA2D1-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 90 0.29 Binding ≤ 10μM
CAC1B-1-E Voltage-gated N-type Calcium Channel Alpha-1B Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 90 0.29 Binding ≤ 10μM
CACB1-1-E Voltage-dependent L-type Calcium Channel Subunit Beta-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 90 0.29 Binding ≤ 10μM
P97706-1-E Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 26 0.31 Binding ≤ 10μM
SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 26 0.31 Binding ≤ 10μM
Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 9000 0.21 Functional ≤ 10μM

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) 4.97 12.82 -48.51 1 5 1 35 469.552 8 ↓
Mid Mid (pH 6-8) 4.97 10.52 -9.52 0 5 0 34 468.544 8 ↓
Mid Mid (pH 6-8) 4.97 12.37 -49.34 1 5 1 35 469.552 8 ↓

Analogs

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Popular Name: Flunarizine dihydrochloride Flunarizine dihydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CA2D1-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 80 0.33 Binding ≤ 10μM
CAC1B-1-E Voltage-gated N-type Calcium Channel Alpha-1B Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 80 0.33 Binding ≤ 10μM
CAC1G-1-E Voltage-gated T-type Calcium Channel Alpha-1G Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 530 0.29 Binding ≤ 10μM
CAC1H-1-E Voltage-gated T-type Calcium Channel Alpha-1H Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3600 0.25 Binding ≤ 10μM
CAC1I-1-E Voltage-gated T-type Calcium Channel Alpha-1I Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 840 0.28 Binding ≤ 10μM
CACB1-1-E Voltage-dependent L-type Calcium Channel Subunit Beta-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 80 0.33 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3630 0.25 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 9480 0.23 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2410 0.26 Binding ≤ 10μM
P97706-1-E Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 350 0.30 Binding ≤ 10μM
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 600 0.29 Binding ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 600 0.29 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 600 0.29 Binding ≤ 10μM
SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 350 0.30 Binding ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 600 0.29 Binding ≤ 10μM
CAC1G-1-E Voltage-gated T-type Calcium Channel Alpha-1G Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.26 Functional ≤ 10μM
CAC1H-1-E Voltage-gated T-type Calcium Channel Alpha-1H Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.26 Functional ≤ 10μM
CAC1I-1-E Voltage-gated T-type Calcium Channel Alpha-1I Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 2200 0.26 Functional ≤ 10μM
P97706-1-E Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 120 0.32 Functional ≤ 10μM
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 290 0.31 Functional ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 420 0.30 Functional ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 290 0.31 Functional ≤ 10μM
SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 120 0.32 Functional ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 290 0.31 Functional ≤ 10μM
DRD2-17-E Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic Eukaryotes 228 0.31 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3981 0.25 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 7300 0.24 Functional ≤ 10μM

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) 6.09 14.99 -46.52 1 2 1 8 405.512 6 ↓
Mid Mid (pH 6-8) 6.09 14.54 -45.46 1 2 1 8 405.512 6 ↓
Mid Mid (pH 6-8) 6.09 12.7 -5.38 0 2 0 6 404.504 6 ↓

Analogs

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Popular Name: 2-[(3S,5R)-1-(aminomethyl)-3,5-dimethyl-cyclohexyl]acetic 2-[(3S,5R)-1-(aminomethyl)-3,5-d…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CA2D1-4-E Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #4 Of 4), Eukaryotic Eukaryotes 140 0.69 Binding ≤ 10μM
CA2D1-4-E Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #4 Of 4), Eukaryotic Eukaryotes 143 0.68 Binding ≤ 10μM
CA2D2-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 140 0.69 Binding ≤ 10μM
CA2D2-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 143 0.68 Binding ≤ 10μM
CA2D3-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 140 0.69 Binding ≤ 10μM
CA2D3-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 143 0.68 Binding ≤ 10μM
CA2D4-1-E Voltage-gated Calcium Channel Alpha2/delta-4 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 140 0.69 Binding ≤ 10μM

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) 0.87 4.81 -46.78 3 3 0 68 199.294 3 ↓

Analogs

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Popular Name: DNC014273 DNC014273

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CA2D1-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 150 0.27 Binding ≤ 10μM
CAC1B-2-E Voltage-gated N-type Calcium Channel Alpha-1B Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 150 0.27 Binding ≤ 10μM
CACB1-1-E Voltage-dependent L-type Calcium Channel Subunit Beta-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 150 0.27 Binding ≤ 10μM

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) 6.79 15.94 -10.06 1 4 0 36 461.609 6 ↓
Mid Mid (pH 6-8) 6.79 17.52 -45.14 2 4 1 37 462.617 6 ↓

Analogs

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Popular Name: 2-(4-(diphenylmethyl)piperazinyl)-N,N-diphenylethanamide 2-(4-(diphenylmethyl)piperazinyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CA2D1-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 260 0.26 Binding ≤ 10μM
CAC1B-2-E Voltage-gated N-type Calcium Channel Alpha-1B Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 260 0.26 Binding ≤ 10μM
CACB1-1-E Voltage-dependent L-type Calcium Channel Subunit Beta-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 260 0.26 Binding ≤ 10μM

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) 6.16 15 -9.39 0 4 0 27 461.609 7 ↓
Mid Mid (pH 6-8) 6.16 17.19 -38.3 1 4 1 28 462.617 7 ↓
Mid Mid (pH 6-8) 6.16 16.58 -35.98 1 4 1 28 462.617 7 ↓

Analogs

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Popular Name: NP-118809 NP-118809

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CA2D1-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 110 0.28 Binding ≤ 10μM
CAC1B-2-E Voltage-gated N-type Calcium Channel Alpha-1B Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 110 0.28 Binding ≤ 10μM
CACB1-1-E Voltage-dependent L-type Calcium Channel Subunit Beta-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 110 0.28 Binding ≤ 10μM

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) 6.19 16.53 -9.31 0 3 0 24 460.621 7 ↓
Lo Low (pH 4.5-6) 6.19 18.34 -45.26 1 3 1 25 461.629 7 ↓

Analogs

22772
22772
22774
22774
13779537
13779537
13779538
13779538
13779539
13779539

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Popular Name: Gabapentin Gabapentin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CA2D1-4-E Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #4 Of 4), Eukaryotic Eukaryotes 80 0.83 Binding ≤ 10μM
CA2D2-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 70 0.83 Binding ≤ 10μM
CA2D3-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 140 0.80 Binding ≤ 10μM
CA2D4-1-E Voltage-gated Calcium Channel Alpha2/delta-4 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 140 0.80 Binding ≤ 10μM
O77773-1-E Voltage-dependent Calcium Channel Alpha2delta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.83 Binding ≤ 10μM
CA2D1-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 8900 0.59 Functional ≤ 10μM

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) 0.62 3.61 -46.82 3 3 0 68 171.24 3 ↓

Parameters Provided:

annotation.name = CA2D1_RAT
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'CA2D1\\_RAT' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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