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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Pinacidil Pinacidil

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABCC9-2-E Sulfonylurea Receptor 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 3540 0.42 Binding ≤ 10μM
IRK11-2-E Potassium Channel, Inwardly Rectifying, Subfamily J, Member 11 (cluster #2 Of 2), Eukaryotic Eukaryotes 320 0.51 Binding ≤ 10μM
Z102306-1-O Aorta (cluster #1 Of 6), Other Other 350 0.50 Functional ≤ 10μM
Z50512-3-O Cavia Porcellus (cluster #3 Of 7), Other Other 9200 0.39 Functional ≤ 10μM
Z50597-3-O Rattus Norvegicus (cluster #3 Of 12), Other Other 800 0.47 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) 2.18 9.62 -19.9 2 5 0 76 245.33 4 ↓
Ref Reference (pH 7) 2.01 8.24 -6.23 2 5 0 73 245.33 5 ↓
Ref Reference (pH 7) 2.01 10.68 -5.25 2 5 0 73 245.33 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Pinacidil Pinacidil

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABCC9-2-E Sulfonylurea Receptor 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 3540 0.42 Binding ≤ 10μM
IRK11-2-E Potassium Channel, Inwardly Rectifying, Subfamily J, Member 11 (cluster #2 Of 2), Eukaryotic Eukaryotes 320 0.51 Binding ≤ 10μM
Z102306-1-O Aorta (cluster #1 Of 6), Other Other 350 0.50 Functional ≤ 10μM
Z50512-3-O Cavia Porcellus (cluster #3 Of 7), Other Other 9200 0.39 Functional ≤ 10μM
Z50597-3-O Rattus Norvegicus (cluster #3 Of 12), Other Other 800 0.47 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) 2.18 9.68 -19.84 2 5 0 76 245.33 4 ↓
Ref Reference (pH 7) 2.18 8.8 -19.26 2 5 0 76 245.33 4 ↓
Ref Reference (pH 7) 2.01 8.02 -6.12 2 5 0 73 245.33 5 ↓

Analogs

44138680
44138680

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Popular Name: 6-NITRO-2-PHENYL-1H-BENZO[D]IMIDAZOLE 6-NITRO-2-PHENYL-1H-BENZO[D]IMID…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z102306-1-O Aorta (cluster #1 Of 6), Other Other 4930 0.41 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) 3.48 7.77 -10.72 1 5 0 75 239.234 2 ↓
Ref Reference (pH 7) 3.48 7.78 -8.17 1 5 0 75 239.234 2 ↓

Analogs

8567871
8567871

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Popular Name: 2-methoxy-4-(5-nitro-1H-benzimidazol-2-yl)phenol 2-methoxy-4-(5-nitro-1H-benzimid…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z102306-1-O Aorta (cluster #1 Of 6), Other Other 1810 0.38 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) 2.82 4.92 -10.97 2 7 0 104 285.259 3 ↓

Analogs

49134
49134

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Popular Name: 2-(3,4-dimethoxyphenyl)-5-nitro-3H-benzoimidazole 2-(3,4-dimethoxyphenyl)-5-nitro-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z102306-1-O Aorta (cluster #1 Of 6), Other Other 2500 0.36 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) 3.13 6.98 -14.18 1 7 0 93 299.286 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-ethoxyphenyl)-5-nitro-1H-benzimidazole 2-(2-ethoxyphenyl)-5-nitro-1H-be…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z102306-1-O Aorta (cluster #1 Of 6), Other Other 3710 0.36 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) 3.87 8.39 -13.2 1 6 0 84 283.287 4 ↓

Analogs

967970
967970
967971
967971
1224
1224

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Popular Name: INN) INN)

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABCC8-1-E Sulfonylurea Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.42 Binding ≤ 10μM
ABCC9-1-E Sulfonylurea Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.42 Binding ≤ 10μM
IRK11-1-E Potassium Channel, Inwardly Rectifying, Subfamily J, Member 11 (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.42 Binding ≤ 10μM
IRK8-1-E Potassium Channel, Inwardly Rectifying, Subfamily J, Member 8 (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.42 Binding ≤ 10μM
ABCC8-1-E Sulfonylurea Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 570 0.42 Functional ≤ 10μM
ABCC9-1-E Sulfonylurea Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 570 0.42 Functional ≤ 10μM
IRK11-1-E Potassium Channel, Inwardly Rectifying, Subfamily J, Member 11 (cluster #1 Of 1), Eukaryotic Eukaryotes 570 0.42 Functional ≤ 10μM
IRK8-1-E Potassium Channel, Inwardly Rectifying, Subfamily J, Member 8 (cluster #1 Of 1), Eukaryotic Eukaryotes 570 0.42 Functional ≤ 10μM
Z102306-1-O Aorta (cluster #1 Of 6), Other Other 98 0.47 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 600 0.41 Functional ≤ 10μM
Z50588-2-O Canis Familiaris (cluster #2 Of 7), Other Other 1960 0.38 Functional ≤ 10μM
Z50590-1-O Sus Scrofa (cluster #1 Of 1), Other Other 700 0.41 Functional ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 420 0.43 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 74 0.48 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) 1.41 5.1 -12.95 1 5 0 74 286.331 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Milrinone Milrinone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
E1BN64-1-E Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.53 Binding ≤ 10μM
O77823-1-E Phosphodiesterase 4A (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.46 Binding ≤ 10μM
PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 5500 0.46 Binding ≤ 10μM
PDE3A-2-E Phosphodiesterase 3A (cluster #2 Of 2), Eukaryotic Eukaryotes 930 0.53 Binding ≤ 10μM
PDE3B-2-E Phosphodiesterase 3B (cluster #2 Of 2), Eukaryotic Eukaryotes 930 0.53 Binding ≤ 10μM
PDE4A-3-E Phosphodiesterase 4A (cluster #3 Of 3), Eukaryotic Eukaryotes 6000 0.46 Binding ≤ 10μM
PDE4B-2-E Phosphodiesterase 4B (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 0.46 Binding ≤ 10μM
PDE4C-2-E Phosphodiesterase 4C (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 0.46 Binding ≤ 10μM
PDE4D-2-E Phosphodiesterase 4D (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 0.46 Binding ≤ 10μM
PDE5A-2-E Phosphodiesterase 5A (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.46 Binding ≤ 10μM
Q864F1-1-E Phosphodiesterase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 740 0.54 Binding ≤ 10μM
Q9XSW7-1-E Phosphodiesterase 3A (cluster #1 Of 1), Eukaryotic Eukaryotes 843 0.53 Binding ≤ 10μM
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 4700 0.47 Functional ≤ 10μM
Z102213-1-O Blood (cluster #1 Of 2), Other Other 4700 0.47 Functional ≤ 10μM
Z102306-1-O Aorta (cluster #1 Of 6), Other Other 122 0.60 Functional ≤ 10μM
Z50512-5-O Cavia Porcellus (cluster #5 Of 7), Other Other 4700 0.47 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 9000 0.44 Functional ≤ 10μM
Z50588-6-O Canis Familiaris (cluster #6 Of 7), Other Other 700 0.54 Functional ≤ 10μM
Z50589-1-O Felis Catus (cluster #1 Of 2), Other Other 7700 0.45 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) 0.94 4.19 -16.01 1 4 0 70 211.224 1 ↓
Hi High (pH 8-9.5) 1.40 2.16 -43.19 0 4 -1 73 210.216 1 ↓

Analogs

1802
1802

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Popular Name: Nifedipine Nifedipine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2890 0.31 Binding ≤ 10μM
AA2AR-4-E Adenosine A2a Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 8290 0.28 Binding ≤ 10μM
CAC1A-1-E Voltage-gated P/Q-type Calcium Channel Alpha-1A Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 10μM
CAC1B-1-E Voltage-gated N-type Calcium Channel Alpha-1B Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 10μM
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.48 Binding ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.48 Binding ≤ 10μM
CAC1E-1-E Voltage-gated R-type Calcium Channel Alpha-1E Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 10μM
CAC1G-1-E Voltage-gated T-type Calcium Channel Alpha-1G Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 10μM
CAC1H-1-E Voltage-gated T-type Calcium Channel Alpha-1H Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 10μM
CAC1I-1-E Voltage-gated T-type Calcium Channel Alpha-1I Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 10μM
KCNA5-1-E Voltage-gated Potassium Channel Subunit Kv1.5 (cluster #1 Of 3), Eukaryotic Eukaryotes 6100 0.29 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 4300 0.30 Binding ≤ 10μM
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.48 Functional ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.48 Functional ≤ 10μM
TRPA1-4-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 6), Eukaryotic Eukaryotes 400 0.36 Functional ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 10000 0.28 ADME/T ≤ 10μM
Z50592-1-O Oryctolagus Cuniculus (cluster #1 Of 1), Other Other 1 0.50 Binding ≤ 10μM
Z102306-1-O Aorta (cluster #1 Of 6), Other Other 20 0.43 Functional ≤ 10μM
Z102372-1-O Aorta (cluster #1 Of 1), Other Other 9 0.45 Functional ≤ 10μM
Z102380-2-O Ileum (cluster #2 Of 3), Other Other 15 0.44 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7943 0.29 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 6000 0.29 Functional ≤ 10μM
Z50590-1-O Sus Scrofa (cluster #1 Of 1), Other Other 4 0.47 Functional ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 7 0.46 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 9 0.45 Functional ≤ 10μM
Z80051-1-O C6-BU-1 (cluster #1 Of 1), Other Other 1000 0.34 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) 2.32 8.22 -42.09 0 8 -1 117 345.331 5 ↓
Ref Reference (pH 7) 2.32 7.84 -40.28 0 8 -1 117 345.331 5 ↓

Analogs

5071680
5071680

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Popular Name: Pimobendan Pimobendan

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE3A-1-E Phosphodiesterase 3A (cluster #1 Of 2), Eukaryotic Eukaryotes 410 0.36 Binding ≤ 10μM
PDE3B-1-E Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic Eukaryotes 410 0.36 Binding ≤ 10μM
Z102306-1-O Aorta (cluster #1 Of 6), Other Other 4670 0.30 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) 3.44 6.02 -19.35 2 6 0 79 334.379 3 ↓

Analogs

4170129
4170129

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Popular Name: Pimobendan Pimobendan

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE3A-1-E Phosphodiesterase 3A (cluster #1 Of 2), Eukaryotic Eukaryotes 410 0.36 Binding ≤ 10μM
PDE3B-1-E Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic Eukaryotes 410 0.36 Binding ≤ 10μM
Z102306-1-O Aorta (cluster #1 Of 6), Other Other 4670 0.30 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) 3.44 5.88 -17.98 2 6 0 79 334.379 3 ↓

Analogs

4475123
4475123
3872014
3872014

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Popular Name: CGS 21680 HYDROCHLORIDE CGS 21680 HYDROCHLORIDE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-2-E Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 6437 0.20 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.31 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 51 0.28 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.31 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 68 0.28 Binding ≤ 10μM
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8200 0.20 Functional ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 115 0.27 Functional ≤ 10μM
Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other Other 83 0.28 Functional ≤ 10μM
Z102306-1-O Aorta (cluster #1 Of 6), Other Other 69 0.28 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) 1.61 6.05 -59.85 6 13 -1 201 498.52 10 ↓
Hi High (pH 8-9.5) 3.42 7.24 -6.72 0 1 0 17 194.299 1 ↓
Lo Low (pH 4.5-6) 1.61 6.43 -70.08 7 13 0 202 499.528 10 ↓

Analogs

1556419
1556419
1707691
1707691
3594859
3594859
5599937
5599937
34275564
34275564

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Popular Name: L-DICENTRINE L-DICENTRINE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z102306-1-O Aorta (cluster #1 Of 6), Other Other 80 0.40 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) 3.12 1.2 -52.18 1 5 1 41 340.399 2 ↓

Analogs

34319816
34319816

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Popular Name: Nitrendipine Nitrendipine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8960 0.27 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 8300 0.27 Binding ≤ 10μM
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAC1F-1-E Voltage-gated L-type Calcium Channel Alpha-1F Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAC1S-1-E Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 5000 0.29 Binding ≤ 10μM
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.48 Functional ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.48 Functional ≤ 10μM
CAC1F-1-E Voltage-gated L-type Calcium Channel Alpha-1F Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.48 Functional ≤ 10μM
CAC1S-1-E Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.48 Functional ≤ 10μM
TRPA1-4-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 6), Eukaryotic Eukaryotes 3800 0.29 Functional ≤ 10μM
Z102306-1-O Aorta (cluster #1 Of 6), Other Other 30 0.41 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7943 0.27 Functional ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 1 0.48 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 3 0.46 Functional ≤ 10μM
Z80387-3-O PC-12 (Adrenal Phaeochromacytoma Cells) (cluster #3 Of 3), Other Other 10 0.43 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) 3.19 9.32 -35.55 0 8 -1 117 359.358 6 ↓

Analogs

34319816
34319816
597260
597260

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Popular Name: Nitrendipine Nitrendipine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8960 0.27 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 8300 0.27 Binding ≤ 10μM
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAC1F-1-E Voltage-gated L-type Calcium Channel Alpha-1F Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAC1S-1-E Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 5000 0.29 Binding ≤ 10μM
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.48 Functional ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.48 Functional ≤ 10μM
CAC1F-1-E Voltage-gated L-type Calcium Channel Alpha-1F Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.48 Functional ≤ 10μM
CAC1S-1-E Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.48 Functional ≤ 10μM
TRPA1-4-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 6), Eukaryotic Eukaryotes 3800 0.29 Functional ≤ 10μM
Z102306-1-O Aorta (cluster #1 Of 6), Other Other 30 0.41 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7943 0.27 Functional ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 1 0.48 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 3 0.46 Functional ≤ 10μM
Z80387-3-O PC-12 (Adrenal Phaeochromacytoma Cells) (cluster #3 Of 3), Other Other 10 0.43 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) 3.94 10.4 -17.04 1 8 0 110 360.366 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Evodiamine Evodiamine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP1A1-3-E Cytochrome P450 1A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 2 0.53 ADME/T ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.53 ADME/T ≤ 10μM
CP1B1-3-E Cytochrome P450 1B1 (cluster #3 Of 3), Eukaryotic Eukaryotes 690 0.38 ADME/T ≤ 10μM
Z102306-1-O Aorta (cluster #1 Of 6), Other Other 930 0.37 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) 2.82 8.65 -11.93 1 4 0 39 303.365 0 ↓

Analogs

22051220
22051220
22051225
22051225
34131472
34131472

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(7-benzyloxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenol 4-[(7-benzyloxy-6-methoxy-1,2,3,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z102306-1-O Aorta (cluster #1 Of 6), Other Other 7586 0.26 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) 4.21 -1.44 -50.06 3 4 1 55 376.476 6 ↓

Analogs

22051220
22051220
22051225
22051225
34131472
34131472

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(7-benzyloxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenol 4-[(7-benzyloxy-6-methoxy-1,2,3,…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z102306-1-O Aorta (cluster #1 Of 6), Other Other 7586 0.26 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) 4.21 -1.43 -49.94 3 4 1 55 376.476 6 ↓

Analogs

34663498
34663498

Draw Identity 99% 90% 80% 70%

Popular Name: GSK-25 GSK-25

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KS6A1-1-E Ribosomal Protein S6 Kinase Alpha 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 398 0.26 Binding ≤ 10μM
KS6B1-1-E Ribosomal Protein S6 Kinase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.24 Binding ≤ 10μM
ROCK1-1-E Rho-associated Protein Kinase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.33 Binding ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 2500 0.22 ADME/T ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 5200 0.21 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 2500 0.22 ADME/T ≤ 10μM
Z102306-1-O Aorta (cluster #1 Of 6), Other Other 256 0.26 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) 4.39 9.42 -42.33 4 7 1 97 514.343 4 ↓
Hi High (pH 8-9.5) 4.39 8.3 -30.62 2 7 -1 97 512.327 4 ↓

Analogs

34663497
34663497

Draw Identity 99% 90% 80% 70%

Popular Name: GSK-25 GSK-25

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KS6A1-1-E Ribosomal Protein S6 Kinase Alpha 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 398 0.26 Binding ≤ 10μM
KS6B1-1-E Ribosomal Protein S6 Kinase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.24 Binding ≤ 10μM
ROCK1-1-E Rho-associated Protein Kinase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.33 Binding ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 2500 0.22 ADME/T ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 5200 0.21 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 2500 0.22 ADME/T ≤ 10μM
Z102306-1-O Aorta (cluster #1 Of 6), Other Other 256 0.26 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) 4.39 8.85 -13.34 3 7 0 95 513.335 4 ↓
Mid Mid (pH 6-8) 4.39 9.55 -41.97 4 7 1 97 514.343 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 14-Methyl-5-oxo-7,8-dihydro-5H-indolo[2',3':3,4]pyrido[2,1-b]quinazolin-14-ium-13-ide 14-Methyl-5-oxo-7,8-dihydro-5H-i…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP1A1-3-E Cytochrome P450 1A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 3 0.52 ADME/T ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 5630 0.32 ADME/T ≤ 10μM
CP1B1-3-E Cytochrome P450 1B1 (cluster #3 Of 3), Eukaryotic Eukaryotes 330 0.39 ADME/T ≤ 10μM
Z102306-1-O Aorta (cluster #1 Of 6), Other Other 7780 0.31 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) -0.43 10.32 -28.94 1 4 1 42 302.357 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Rutaecarpine Rutaecarpine

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And 13 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 8700 0.32 Binding ≤ 10μM
PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 300 0.42 Binding ≤ 10μM
CP1A1-3-E Cytochrome P450 1A1 (cluster #3 Of 3), Eukaryotic Eukaryotes 260 0.42 ADME/T ≤ 10μM
CP1A2-1-E Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.54 ADME/T ≤ 10μM
CP1B1-3-E Cytochrome P450 1B1 (cluster #3 Of 3), Eukaryotic Eukaryotes 55 0.46 ADME/T ≤ 10μM
Z102306-1-O Aorta (cluster #1 Of 6), Other Other 1750 0.37 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) 3.24 8.38 -10.18 1 4 0 51 287.322 0 ↓

Parameters Provided:

target.name = Z102306-1-O
target.type = F10
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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'Z102306-1-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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