ZINC 12

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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.00	13.02	-15.82	1	9	0	114	479.533	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.25	11.97	-39.15	0	9	-1	120	478.525	10	↓ MOL2 SDF SMILES Flexibase

19796087

Analogs

601265

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And 26 More

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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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.00	13.13	-16.47	1	9	0	114	479.533	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.25	11.42	-38.29	0	9	-1	120	478.525	10	↓ MOL2 SDF SMILES Flexibase

1999850

Analogs

11678447
11678452
11678458

Draw Identity 99% 90% 80% 70%

Popular Name: tiazem tiazem

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Vendors

American Custom Chemicals Corp.
- API0008082

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	81	0.33	Binding ≤ 10μM
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	81	0.33	Binding ≤ 10μM
CAC1E-1-E	Voltage-gated R-type Calcium Channel Alpha-1E Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	81	0.33	Binding ≤ 10μM
Z50592-3-O	Oryctolagus Cuniculus (cluster #3 Of 8), Other	Other	240	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.99	2.83	-41.44	1	6	1	60	449.98	7	↓ MOL2 SDF SMILES Flexibase

11678447

Analogs

11678452
11678458
1999850

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Popular Name: TA-3090 TA-3090

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	81	0.33	Binding ≤ 10μM
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	95	0.33	Binding ≤ 10μM
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	81	0.33	Binding ≤ 10μM
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	95	0.33	Binding ≤ 10μM
CAC1E-1-E	Voltage-gated R-type Calcium Channel Alpha-1E Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	81	0.33	Binding ≤ 10μM
CAC1E-1-E	Voltage-gated R-type Calcium Channel Alpha-1E Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	95	0.33	Binding ≤ 10μM
Z50592-3-O	Oryctolagus Cuniculus (cluster #3 Of 8), Other	Other	100	0.33	Functional ≤ 10μM
Z50592-3-O	Oryctolagus Cuniculus (cluster #3 Of 8), Other	Other	240	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.99	2.8	-42.32	1	6	1	60	449.98	7	↓ MOL2 SDF SMILES Flexibase

11678452

Analogs

11678458
11678447
1999850

Draw Identity 99% 90% 80% 70%

Popular Name: tiazem tiazem

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Vendors

American Custom Chemicals Corp.
- API0008082

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	81	0.33	Binding ≤ 10μM
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	81	0.33	Binding ≤ 10μM
CAC1E-1-E	Voltage-gated R-type Calcium Channel Alpha-1E Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	81	0.33	Binding ≤ 10μM
Z50592-3-O	Oryctolagus Cuniculus (cluster #3 Of 8), Other	Other	240	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.99	2.59	-43.55	1	6	1	60	449.98	7	↓ MOL2 SDF SMILES Flexibase

11678458

Analogs

11678447
11678452
1999850

Draw Identity 99% 90% 80% 70%

Popular Name: tiazem tiazem

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Vendors

American Custom Chemicals Corp.
- API0008082

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	81	0.33	Binding ≤ 10μM
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	81	0.33	Binding ≤ 10μM
CAC1E-1-E	Voltage-gated R-type Calcium Channel Alpha-1E Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	81	0.33	Binding ≤ 10μM
Z50592-3-O	Oryctolagus Cuniculus (cluster #3 Of 8), Other	Other	240	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.99	2.58	-46.75	1	6	1	60	449.98	7	↓ MOL2 SDF SMILES Flexibase

19594578

Analogs

1802

Draw Identity 99% 90% 80% 70%

Popular Name: Nifedipine Nifedipine

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And 24 More

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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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.32	7.84	-40.28	0	8	-1	117	345.331	5	↓ MOL2 SDF SMILES Flexibase

621893

Analogs

5166438
22056232
601259

Draw Identity 99% 90% 80% 70%

Popular Name: Diltiazem Diltiazem

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	54	0.35	Binding ≤ 10μM
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	4700	0.26	Binding ≤ 10μM
CAC1E-1-E	Voltage-gated R-type Calcium Channel Alpha-1E Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	4700	0.26	Binding ≤ 10μM
CAC1F-1-E	Voltage-gated L-type Calcium Channel Alpha-1F Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	380	0.31	Binding ≤ 10μM
CAC1S-1-E	Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	380	0.31	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	4760	0.26	Binding ≤ 10μM
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	59	0.35	Functional ≤ 10μM
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	59	0.35	Functional ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	500	0.30	ADME/T ≤ 10μM
Z50592-1-O	Oryctolagus Cuniculus (cluster #1 Of 1), Other	Other	1000	0.29	Binding ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	95	0.34	Functional ≤ 10μM
Z50592-3-O	Oryctolagus Cuniculus (cluster #3 Of 8), Other	Other	210	0.32	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	790	0.29	Functional ≤ 10μM
Z50740-1-O	Cricetinae Gen. Sp. (cluster #1 Of 2), Other	Other	980	0.29	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.34	12.1	-42.54	1	6	1	60	415.535	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.34	9.64	-12.57	0	6	0	59	414.527	7	↓ MOL2 SDF SMILES Flexibase

19227928

Analogs

25559245
25559249
4529640
4529641

Draw Identity 99% 90% 80% 70%

Popular Name: M-Nifedipine M-Nifedipine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.48	Binding ≤ 10μM
Z50592-3-O	Oryctolagus Cuniculus (cluster #3 Of 8), Other	Other	4	0.47	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	3	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.57	9.47	-16.69	1	8	0	110	346.339	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.82	8	-35.34	0	8	-1	117	345.331	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.82	8	-35.9	0	8	-1	117	345.331	5	↓ MOL2 SDF SMILES Flexibase

19685792

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.25	Binding ≤ 10μM
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	9	0.25	Binding ≤ 10μM
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	6000	0.16	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.92	17.7	-43.27	1	10	0	124	610.711	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.67	18.37	-45.36	2	10	1	118	611.719	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.67	16.67	-18.95	1	10	0	117	610.711	12	↓ MOL2 SDF SMILES Flexibase

19685795

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.25	Binding ≤ 10μM
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	9	0.25	Binding ≤ 10μM
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	6000	0.16	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.92	18.05	-40.73	1	10	0	124	610.711	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.67	18.5	-52.04	2	10	1	118	611.719	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.67	16.87	-16.27	1	10	0	117	610.711	12	↓ MOL2 SDF SMILES Flexibase

3871085

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Tetrahedron Building Blocks
- TS80797

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	420	0.32	Binding ≤ 10μM
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	420	0.32	Binding ≤ 10μM
TSPO-1-E	Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.40	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.24	11.75	-15.1	0	5	0	43	392.48	4	↓ MOL2 SDF SMILES Flexibase

3871084

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	340	0.35	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
TSPO-1-E	Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	34	0.40	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.16	3.23	-13.99	0	4	0	39	363.438	4	↓ MOL2 SDF SMILES Flexibase

25514953

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dimethyl dimethyl

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Vendors

Scientific Exchange (make on demand)
- H-073206

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	72	0.32	Binding ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	78	0.32	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.89	8.37	-50.04	0	10	-1	132	428.421	7	↓ MOL2 SDF SMILES Flexibase

26384924

Analogs

26384919

Draw Identity 99% 90% 80% 70%

Popular Name: dipine dipine

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Vendors

Sigma Aldrich (Building Blocks)
- N135|SIGMA

Activity (Go SEA)

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	10000	0.16	Binding ≤ 10μM
AA2AR-4-E	Adenosine A2a Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	10000	0.16	Binding ≤ 10μM
AA3R-1-E	Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic	Eukaryotes	2800	0.17	Binding ≤ 10μM
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	6	0.26	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	55	0.23	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	85	0.22	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	100	0.22	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	191	0.21	Binding ≤ 10μM
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	530	0.20	Binding ≤ 10μM
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1611	0.18	Binding ≤ 10μM
ADA2B-1-E	Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	420	0.20	Binding ≤ 10μM
ADA2B-1-E	Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1611	0.18	Binding ≤ 10μM
ADA2C-1-E	Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	330	0.20	Binding ≤ 10μM
ADA2C-1-E	Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1611	0.18	Binding ≤ 10μM
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.26	Binding ≤ 10μM
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.25	Binding ≤ 10μM
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.26	Binding ≤ 10μM
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.26	Binding ≤ 10μM
CAC1S-1-E	Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.26	Binding ≤ 10μM
DRD2-4-E	Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic	Eukaryotes	295	0.20	Binding ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	28	0.23	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.53	20.59	-55.72	2	9	1	115	610.731	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.78	17.29	-38.95	0	9	-1	120	608.715	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.53	18.34	-18.39	1	9	0	114	609.723	12	↓ MOL2 SDF SMILES Flexibase

26384919

Analogs

26384924

Draw Identity 99% 90% 80% 70%

Popular Name: BY-935 BY-935

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Vendors

Activity (Go SEA)

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	1900	0.18	Binding ≤ 10μM
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	5	0.26	Binding ≤ 10μM
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	6	0.26	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	56	0.23	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	85	0.22	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	170	0.21	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	191	0.21	Binding ≤ 10μM
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	900	0.19	Binding ≤ 10μM
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1611	0.18	Binding ≤ 10μM
ADA2B-1-E	Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	660	0.19	Binding ≤ 10μM
ADA2B-1-E	Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1611	0.18	Binding ≤ 10μM
ADA2C-1-E	Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	450	0.20	Binding ≤ 10μM
ADA2C-1-E	Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1611	0.18	Binding ≤ 10μM
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.25	Binding ≤ 10μM
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	92	0.22	Binding ≤ 10μM
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.26	Binding ≤ 10μM
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	92	0.22	Binding ≤ 10μM
CAC1S-1-E	Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.26	Binding ≤ 10μM
MDR1-2-E	P-glycoprotein 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	60	0.22	Functional ≤ 10μM
DRD2-4-E	Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic	Eukaryotes	295	0.20	Binding ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	28	0.23	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	7.53	20.59	-58.25	2	9	1	115	610.731	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.78	17.27	-38.33	0	9	-1	120	608.715	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.53	18.34	-18.91	1	9	0	114	609.723	12	↓ MOL2 SDF SMILES Flexibase

28129559

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC003939 DNC003939

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Vendors

Tocris
- 5449

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	37	0.23	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	74	0.22	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	780	0.19	Binding ≤ 10μM
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	3300	0.17	Binding ≤ 10μM
ADA2B-1-E	Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	860	0.19	Binding ≤ 10μM
ADA2C-1-E	Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	912	0.19	Binding ≤ 10μM
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	741	0.19	Binding ≤ 10μM
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	670	0.19	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.80	18.31	-55.93	3	9	1	118	609.747	11	↓ MOL2 SDF SMILES Flexibase

28759802

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC003939 DNC003939

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Vendors

Tocris
- 5449

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	37	0.23	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	74	0.22	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	780	0.19	Binding ≤ 10μM
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	3300	0.17	Binding ≤ 10μM
ADA2B-1-E	Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	860	0.19	Binding ≤ 10μM
ADA2C-1-E	Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	912	0.19	Binding ≤ 10μM
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	741	0.19	Binding ≤ 10μM
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	670	0.19	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.80	18.32	-55.79	3	9	1	118	609.747	11	↓ MOL2 SDF SMILES Flexibase

4448

Analogs

75126
44699629
44699631

Draw Identity 99% 90% 80% 70%

Popular Name: Ondansetron Ondansetron

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Vendors

And 69 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	3700	0.35	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	7800	0.33	Binding ≤ 10μM
5HT2B-1-E	Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	7800	0.33	Binding ≤ 10μM
5HT2C-1-E	Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	7800	0.33	Binding ≤ 10μM
5HT3A-1-E	Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic	Eukaryotes	8	0.52	Binding ≤ 10μM
5HT3B-1-E	Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	8	0.52	Binding ≤ 10μM
5HT3C-1-E	Serotonin 3c (5-HT3c) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	8	0.52	Binding ≤ 10μM
5HT3D-1-E	Serotonin 3d (5-HT3d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	8	0.52	Binding ≤ 10μM
5HT3E-1-E	Serotonin 3e (5-HT3e) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	8	0.52	Binding ≤ 10μM
5HT4R-1-E	Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	960	0.38	Binding ≤ 10μM
ACM1-3-E	Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic	Eukaryotes	910	0.38	Binding ≤ 10μM
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	5400	0.34	Binding ≤ 10μM
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	5400	0.34	Binding ≤ 10μM
GASR-1-E	Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	680	0.39	Binding ≤ 10μM
HRH1-1-E	Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	6500	0.33	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	810	0.39	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	813	0.39	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	8500	0.32	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	680	0.39	Binding ≤ 10μM
Z104301-1-O	GABA-A Receptor; Anion Channel (cluster #1 Of 2), Other	Other	10000	0.32	Functional ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	240	0.42	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.37	11.15	-37.04	1	4	1	41	294.378	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	10.68	-21.62	0	4	0	40	293.37	2	↓ MOL2 SDF SMILES Flexibase

75126

Analogs

44699629
44699631
4448

Draw Identity 99% 90% 80% 70%

Popular Name: Ondansetron Ondansetron

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Vendors

And 73 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	3700	0.35	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	7800	0.33	Binding ≤ 10μM
5HT2B-1-E	Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	7800	0.33	Binding ≤ 10μM
5HT2C-1-E	Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	7800	0.33	Binding ≤ 10μM
5HT3A-1-E	Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic	Eukaryotes	8	0.52	Binding ≤ 10μM
5HT3B-1-E	Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	8	0.52	Binding ≤ 10μM
5HT3C-1-E	Serotonin 3c (5-HT3c) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	8	0.52	Binding ≤ 10μM
5HT3D-1-E	Serotonin 3d (5-HT3d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	8	0.52	Binding ≤ 10μM
5HT3E-1-E	Serotonin 3e (5-HT3e) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	8	0.52	Binding ≤ 10μM
5HT4R-1-E	Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	960	0.38	Binding ≤ 10μM
ACM1-3-E	Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic	Eukaryotes	910	0.38	Binding ≤ 10μM
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	5400	0.34	Binding ≤ 10μM
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	5400	0.34	Binding ≤ 10μM
GASR-1-E	Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	680	0.39	Binding ≤ 10μM
HRH1-1-E	Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	6500	0.33	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	813	0.39	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	8500	0.32	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	680	0.39	Binding ≤ 10μM
Z104301-1-O	GABA-A Receptor; Anion Channel (cluster #1 Of 2), Other	Other	10000	0.32	Functional ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	240	0.42	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.37	11.1	-36.38	1	4	1	41	294.378	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	10.62	-21.13	0	4	0	40	293.37	2	↓ MOL2 SDF SMILES Flexibase

598360

Analogs

21297271
22009607
26569563

Draw Identity 99% 90% 80% 70%

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	14	0.31	Binding ≤ 10μM
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	14	0.31	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.12	15.63	-51.48	2	9	1	115	492.552	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.12	13.28	-18.62	1	9	0	114	491.544	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.37	12.21	-38.03	0	9	-1	120	490.536	8	↓ MOL2 SDF SMILES Flexibase

22009607

Analogs

598360

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	50	0.28	Binding ≤ 10μM
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	50	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.12	15.71	-53.68	2	9	1	115	492.552	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.37	12.19	-36.24	0	9	-1	120	490.536	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.12	13.25	-18.36	1	9	0	114	491.544	9	↓ MOL2 SDF SMILES Flexibase

26569563

Analogs

598360

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.33	Binding ≤ 10μM
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.33	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.12	15.73	-52.82	2	9	1	115	492.552	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.12	13.27	-17.85	1	9	0	114	491.544	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.37	12.23	-39.44	0	9	-1	120	490.536	8	↓ MOL2 SDF SMILES Flexibase

26826387

Analogs

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Popular Name: Nisoldipine Nisoldipine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
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
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	1	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.69	11.85	-16.84	1	8	0	110	388.42	8	↓ MOL2 SDF SMILES Flexibase

26826392

Analogs

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Popular Name: Nisoldipine Nisoldipine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
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
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	1	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.69	11.86	-16.42	1	8	0	110	388.42	8	↓ MOL2 SDF SMILES Flexibase

19536858

Analogs

4529640
4529641

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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	3340	0.28	Binding ≤ 10μM
AA3R-1-E	Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic	Eukaryotes	2510	0.29	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

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.32	11.35	-16.41	1	8	0	110	374.393	8	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.57	9.86	-36.09	0	8	-1	117	373.385	7	↓ MOL2 SDF SMILES Flexibase

27657184

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	6800	0.16	Binding ≤ 10μM
PTAFR-2-E	Platelet Activating Factor Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	5	0.26	Binding ≤ 10μM
PTAFR-1-E	Platelet Activating Factor Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	7	0.26	Functional ≤ 10μM
Z50588-2-O	Canis Familiaris (cluster #2 Of 7), Other	Other	6600	0.16	Functional ≤ 10μM
Z50592-3-O	Oryctolagus Cuniculus (cluster #3 Of 8), Other	Other	29	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.88	16.7	-28.15	2	9	0	111	605.098	8	↓ MOL2 SDF SMILES Flexibase

28771591

Analogs

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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
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	6800	0.16	Binding ≤ 10μM
PTAFR-2-E	Platelet Activating Factor Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	5	0.26	Binding ≤ 10μM
PTAFR-1-E	Platelet Activating Factor Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	7	0.26	Functional ≤ 10μM
Z50588-2-O	Canis Familiaris (cluster #2 Of 7), Other	Other	6600	0.16	Functional ≤ 10μM
Z50592-3-O	Oryctolagus Cuniculus (cluster #3 Of 8), Other	Other	29	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.88	16.55	-28.49	2	9	0	111	605.098	8	↓ MOL2 SDF SMILES Flexibase

591993

Analogs

628568
628571
19204753
22061058
22061061

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Popular Name: Nisoldipine Nisoldipine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
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
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	0	0.00	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 1), Other	Other	18	0.39	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.19	11.49	-19.56	1	8	0	110	388.42	8	↓ MOL2 SDF SMILES Flexibase

19632706

Analogs

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Popular Name: Nisoldipine Nisoldipine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
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
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	0	0.00	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 1), Other	Other	18	0.39	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.19	11.7	-20.59	1	8	0	110	388.42	8	↓ MOL2 SDF SMILES Flexibase

19227923

Analogs

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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase

19227925

Analogs

34319816
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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = CAC1D-1-E
target.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 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 'CAC1D-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=CAC1D-1-E&target.type=B10&filter.purchasability=purchasable

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "target.name": "CAC1D-1-E",        
        "target.type": "B10"        

    });
</script>