UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Clotrimazole Clotrimazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AMPC-1-B Beta-lactamase (cluster #1 Of 6), Bacterial Bacteria 6 0.46 Binding ≤ 10μM
CP51-1-B Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial Bacteria 200 0.38 Binding ≤ 10μM
CP17A-1-E Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic Eukaryotes 82 0.40 Binding ≤ 10μM
CP19A-3-E Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 2 0.49 Binding ≤ 10μM
CP51A-1-E Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic Eukaryotes 130 0.39 Binding ≤ 10μM
KCNA3-1-E Voltage-gated Potassium Channel Subunit Kv1.3 (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.29 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 3020 0.31 Binding ≤ 10μM
KCNN4-1-E Intermediate Conductance Calcium-activated Potassium Channel Protein 4 (cluster #1 Of 2), Eukaryotic Eukaryotes 70 0.40 Binding ≤ 10μM
MDHM-1-E Malate Dehydrogenase, Mitochondrial (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.49 Binding ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 6700 0.29 Functional ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 4800 0.30 Functional ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 50 0.41 ADME/T ≤ 10μM
Q96W81-1-F 14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal Fungi 103 0.39 Binding ≤ 10μM
Q4WNT5-1-O 14-alpha Sterol Demethylase Cyp51A (cluster #1 Of 1), Other Other 4790 0.30 Binding ≤ 10μM
Z50380-1-O Mycobacterium Smegmatis (cluster #1 Of 4), Other Other 6540 0.29 Functional ≤ 10μM
Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 60 0.40 Functional ≤ 10μM
Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 250 0.37 Functional ≤ 10μM
Z80682-8-O A549 (Lung Carcinoma Cells) (cluster #8 Of 11), Other Other 5100 0.30 Functional ≤ 10μM
Z80951-2-O NIH3T3 (Fibroblasts) (cluster #2 Of 4), Other Other 630 0.35 Functional ≤ 10μM
Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 3000 0.31 ADME/T ≤ 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) 5.47 13.43 -5.78 0 2 0 18 344.845 4 ↓
Mid Mid (pH 6-8) 5.47 13.99 -28.18 1 2 1 19 345.853 4 ↓

Analogs

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Popular Name: Benzyl benzoate Benzyl benzoate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CTRA-2-E Alpha-chymotrypsin (cluster #2 Of 4), Eukaryotic Eukaryotes 3 0.75 Binding ≤ 10μM
LIPS-2-E Hormone Sensitive Lipase (cluster #2 Of 3), Eukaryotic Eukaryotes 1100 0.52 Binding ≤ 10μM
MDHC-2-E Malate Dehydrogenase Cytoplasmic (cluster #2 Of 2), Eukaryotic Eukaryotes 24 0.67 Binding ≤ 10μM
MDHM-2-E Malate Dehydrogenase, Mitochondrial (cluster #2 Of 2), Eukaryotic Eukaryotes 7 0.71 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) 3.70 9.11 -6.44 0 2 0 26 212.248 4 ↓

Analogs

19796087
19796087

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Popular Name: Nicardipine hydrochloride Nicardipine hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 3250 0.22 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1400 0.23 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1400 0.23 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1400 0.23 Binding ≤ 10μM
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.33 Binding ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.33 Binding ≤ 10μM
CTRA-1-E Alpha-chymotrypsin (cluster #1 Of 4), Eukaryotic Eukaryotes 3 0.34 Binding ≤ 10μM
MDHM-1-E Malate Dehydrogenase, Mitochondrial (cluster #1 Of 2), Eukaryotic Eukaryotes 49 0.29 Binding ≤ 10μM
S29A1-1-E Equilibrative Nucleoside Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5360 0.21 Binding ≤ 10μM
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.34 Functional ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.34 Functional ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 950 0.24 Functional ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.22 Functional ≤ 10μM
TRPA1-4-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 6), Eukaryotic Eukaryotes 500 0.25 Functional ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 280 0.26 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 420 0.26 ADME/T ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 3600 0.22 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 5), Other Other 0 0.00 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 1995 0.23 Functional ≤ 10μM
Z50590-1-O Sus Scrofa (cluster #1 Of 1), Other Other 0 0.00 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 1400 0.23 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) 4.25 14.38 -38.25 1 9 0 121 479.533 10 ↓
Hi High (pH 8-9.5) 5.00 13.02 -15.82 1 9 0 114 479.533 11 ↓
Mid Mid (pH 6-8) 4.25 11.97 -39.15 0 9 -1 120 478.525 10 ↓

Analogs

601265
601265

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Popular Name: Nicardipine hydrochloride Nicardipine hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 3250 0.22 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1400 0.23 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1400 0.23 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1400 0.23 Binding ≤ 10μM
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.33 Binding ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.33 Binding ≤ 10μM
CTRA-1-E Alpha-chymotrypsin (cluster #1 Of 4), Eukaryotic Eukaryotes 3 0.34 Binding ≤ 10μM
MDHM-1-E Malate Dehydrogenase, Mitochondrial (cluster #1 Of 2), Eukaryotic Eukaryotes 49 0.29 Binding ≤ 10μM
S29A1-1-E Equilibrative Nucleoside Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5360 0.21 Binding ≤ 10μM
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.34 Functional ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.34 Functional ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 950 0.24 Functional ≤ 10μM
MDR3-1-E P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.22 Functional ≤ 10μM
TRPA1-4-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 6), Eukaryotic Eukaryotes 500 0.25 Functional ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 280 0.26 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 420 0.26 ADME/T ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 3600 0.22 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 5), Other Other 0 0.00 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 1995 0.23 Functional ≤ 10μM
Z50590-1-O Sus Scrofa (cluster #1 Of 1), Other Other 0 0.00 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 1400 0.23 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) 5.00 15.39 -55.91 2 9 1 115 480.541 11 ↓
Hi High (pH 8-9.5) 5.00 13.13 -16.47 1 9 0 114 479.533 11 ↓
Mid Mid (pH 6-8) 4.25 11.42 -38.29 0 9 -1 120 478.525 10 ↓

Analogs

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Popular Name: Glyburide Glyburide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AMPC-2-B Beta-lactamase (cluster #2 Of 6), Bacterial Bacteria 49 0.31 Binding ≤ 10μM
ABCC8-1-E Sulfonylurea Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.36 Binding ≤ 10μM
ABCC9-1-E Sulfonylurea Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.38 Binding ≤ 10μM
CTRA-3-E Alpha-chymotrypsin (cluster #3 Of 4), Eukaryotic Eukaryotes 8 0.34 Binding ≤ 10μM
IRK11-1-E Potassium Channel, Inwardly Rectifying, Subfamily J, Member 11 (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.36 Binding ≤ 10μM
IRK8-1-E Potassium Channel, Inwardly Rectifying, Subfamily J, Member 8 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.38 Binding ≤ 10μM
KCND3-1-E Voltage-gated Potassium Channel Subunit Kv4.3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.38 Binding ≤ 10μM
MDHM-1-E Malate Dehydrogenase, Mitochondrial (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.36 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 8 0.34 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 2 0.37 Functional ≤ 10μM
Z81047-1-O Human T-cell Line (cluster #1 Of 2), Other Other 1000 0.25 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) 4.40 5.51 -67.24 2 8 -1 120 493.005 9 ↓
Ref Reference (pH 7) 4.40 4.95 -23.65 3 8 0 117 494.013 9 ↓
Lo Low (pH 4.5-6) 4.77 7.45 -21.59 3 8 0 114 494.013 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Gossypol Gossypol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ALDR-4-E Aldose Reductase (cluster #4 Of 5), Eukaryotic Eukaryotes 500 0.23 Binding ≤ 10μM
B2CL1-1-E Apoptosis Regulator Bcl-X (cluster #1 Of 2), Eukaryotic Eukaryotes 540 0.23 Binding ≤ 10μM
BAD-1-E Bcl2-antagonist Of Cell Death (BAD) (cluster #1 Of 1), Eukaryotic Eukaryotes 1710 0.21 Binding ≤ 10μM
BCL2-1-E Apoptosis Regulator Bcl-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.23 Binding ≤ 10μM
MCL1-1-E Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6543 0.19 Binding ≤ 10μM
MDHC-1-E Malate Dehydrogenase Cytoplasmic (cluster #1 Of 2), Eukaryotic Eukaryotes 5800 0.19 Binding ≤ 10μM
MDHM-2-E Malate Dehydrogenase, Mitochondrial (cluster #2 Of 2), Eukaryotic Eukaryotes 2800 0.20 Binding ≤ 10μM
Q0PJ46-1-E Lactate Dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 2640 0.21 Binding ≤ 10μM
Q6VVP7-1-E Malate Dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 2030 0.21 Binding ≤ 10μM
Z100733-1-O CT26 (Colon Carcinoma Cells) (cluster #1 Of 1), Other Other 2210 0.21 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7000 0.19 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 9140 0.19 Functional ≤ 10μM
Z80608-1-O ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other Other 8400 0.19 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 1320 0.22 Functional ≤ 10μM
Z80928-6-O HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other Other 3330 0.20 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 3700 0.20 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) 6.57 5.14 -19.48 6 8 0 156 518.562 5 ↓
Hi High (pH 8-9.5) 6.57 6.21 -32.82 5 8 0 158 517.554 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Mefenamic acid Mefenamic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CTRA-2-E Alpha-chymotrypsin (cluster #2 Of 4), Eukaryotic Eukaryotes 2 0.68 Binding ≤ 10μM
MDHM-2-E Malate Dehydrogenase, Mitochondrial (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.66 Binding ≤ 10μM
AMPC-1-B Beta-lactamase (cluster #1 Of 6), Bacterial Bacteria 3 0.66 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) 4.77 8.87 -53 1 3 -1 52 240.282 3 ↓

Parameters Provided:

annotation.name = MDHM_PIG
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 'MDHM\\_PIG' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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