ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADRB2-1-E	Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	4300	0.26	Binding ≤ 10μM
CASR-1-E	Calcium Sensing Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	43	0.36	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	3000	0.27	Binding ≤ 10μM
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	200	0.32	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	200	0.32	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	2	0.42	Binding ≤ 10μM
CASR-1-E	Calcium Sensing Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	530	0.30	Functional ≤ 10μM
CP2D6-2-E	Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic	Eukaryotes	45	0.35	ADME/T ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	80	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)	5.27	-0.48	-57.12	3	4	1	69	409.937	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	7.44	-94.67	7	7	2	113	432.572	5	↓ MOL2 SDF SMILES Flexibase

30691809

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: SB-689A SB-689A

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Vendors

American Custom Chemicals Corp.
- API0009712

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASR-1-E	Calcium Sensing Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	320	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)	4.51	10.77	-71.02	3	5	0	86	447.522	11	↓ MOL2 SDF SMILES Flexibase

45315721

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Vendors

American Custom Chemicals Corp.
- CCH0012988
Chembo Pharma
- KB-75235

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADRB2-1-E	Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	14	0.31	Binding ≤ 10μM
CASR-1-E	Calcium Sensing Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	2	0.35	Binding ≤ 10μM
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
CASR-1-E	Calcium Sensing Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM
CP2D6-2-E	Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic	Eukaryotes	3	0.34	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)	5.24	12.76	-58.2	3	6	1	96	475.609	13	↓ MOL2 SDF SMILES Flexibase

4240722

Analogs

19878387
19878389
19878391
19878393
34822219

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Vendors

And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASR-1-E	Calcium Sensing Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1200	0.46	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)	3.49	0.89	-41.05	2	2	1	25	242.342	5	↓ MOL2 SDF SMILES Flexibase

19908248

Analogs

19908251

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASR-1-E	Calcium Sensing Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3700	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)	4.12	8.77	-38.9	2	2	1	26	276.787	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.12	7.48	-5.83	1	2	0	21	275.779	5	↓ MOL2 SDF SMILES Flexibase

19909116

Analogs

19909114

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASR-1-E	Calcium Sensing Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	370	0.45	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)	3.54	7.64	-45.72	2	3	1	35	272.368	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.54	6.39	-6.42	1	3	0	30	271.36	6	↓ MOL2 SDF SMILES Flexibase

16474423

Analogs

16474426
16474429
16474420

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Vendors

And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASR-1-E	Calcium Sensing Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	40	0.32	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)	5.04	10.74	-10.01	2	5	0	59	444.501	4	↓ MOL2 SDF SMILES Flexibase

38655136

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Chembo Pharma
- KB-80189
- KB-80190

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASR-1-E	Calcium Sensing Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.36	Binding ≤ 10μM
CASR-1-E	Calcium Sensing Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	31	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)	5.87	13.2	-8.6	2	5	0	59	430.596	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.87	13.35	-36.2	3	5	1	60	431.604	6	↓ MOL2 SDF SMILES Flexibase

38655139

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Chembo Pharma
- KB-80188
- KB-80190

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASR-1-E	Calcium Sensing Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.38	Binding ≤ 10μM
CASR-1-E	Calcium Sensing Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.36	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)	5.87	13.19	-8.53	2	5	0	59	430.596	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.87	13.34	-36.22	3	5	1	60	431.604	6	↓ MOL2 SDF SMILES Flexibase

49416

Analogs

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Popular Name: DNC004905 DNC004905

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Vendors

And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASR-1-E	Calcium Sensing Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3500	0.32	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)	4.11	1.74	-11.61	0	4	0	48	316.36	4	↓ MOL2 SDF SMILES Flexibase

1538900

Analogs

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Popular Name: cet cet

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Vendors

Chembo Pharma
- KB-80823

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASR-1-E	Calcium Sensing Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	194	0.45	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)	5.04	0.99	-42.02	2	2	1	25	304.841	7	↓ MOL2 SDF SMILES Flexibase

45256631

Analogs

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Vendors

Chembo Pharma
- KB-65311

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASR-1-E	Calcium Sensing Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	23	0.41	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)	5.62	10.62	-41.31	2	4	1	44	435.773	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.62	9.68	-6.37	1	4	0	39	434.765	6	↓ MOL2 SDF SMILES Flexibase

45261420

Analogs

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Vendors

American Custom Chemicals Corp.
- CCH0012989
Chembo Pharma
- KB-75234

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASR-1-E	Calcium Sensing Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	33	0.32	Binding ≤ 10μM
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	5	0.35	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	3	0.36	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
CASR-1-E	Calcium Sensing Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	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)	4.56	11.75	-84.29	3	6	0	110	446.547	11	↓ MOL2 SDF SMILES Flexibase

45261468

Analogs

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Vendors

Enamine BB Make on Demand
- BBV-48816573

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASR-1-E	Calcium Sensing Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1580	0.39	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)	3.42	9.99	-40.03	2	3	1	34	278.379	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	8.89	-7.49	1	3	0	30	277.371	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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

Permalink

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Embed Link to Results

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