ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BRS3-1-E	Bombesin Receptor Subtype-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.49	Binding ≤ 10μM
GRPR-1-E	Gastrin Releasing Peptide Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	6400	0.29	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	1200	0.33	Binding ≤ 10μM
NMBR-1-E	Neuromedin B Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	7000	0.29	Binding ≤ 10μM
NR1I2-1-E	Pregnane X Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	3500	0.31	Binding ≤ 10μM
BRS3-1-E	Bombesin Receptor Subtype-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	99	0.39	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)	5.12	12.17	-37.44	2	3	1	43	334.487	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.12	11.72	-9.81	1	3	0	42	333.479	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.12	12.38	-9.54	1	3	0	42	333.479	7	↓ MOL2 SDF SMILES Flexibase

19815469

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BRS3-2-E	Bombesin Receptor Subtype-3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	510	0.37	Binding ≤ 10μM
BRS3-2-E	Bombesin Receptor Subtype-3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	600	0.36	Binding ≤ 10μM
BRS3-1-E	Bombesin Receptor Subtype-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	220	0.39	Functional ≤ 10μM
BRS3-1-E	Bombesin Receptor Subtype-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	440	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.87	1.39	-57.68	3	7	0	108	352.46	6	↓ MOL2 SDF SMILES Flexibase

19815472

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BRS3-2-E	Bombesin Receptor Subtype-3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	600	0.36	Binding ≤ 10μM
BRS3-2-E	Bombesin Receptor Subtype-3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	820	0.36	Binding ≤ 10μM
BRS3-1-E	Bombesin Receptor Subtype-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	220	0.39	Functional ≤ 10μM
BRS3-1-E	Bombesin Receptor Subtype-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	940	0.35	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)	1.87	1.81	-58.57	3	7	0	108	352.46	6	↓ MOL2 SDF SMILES Flexibase

20791269

Analogs

55287
19118181

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BRS3-1-E	Bombesin Receptor Subtype-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	380	0.33	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)	2.78	9.33	-25.76	4	6	1	75	363.489	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	8.18	-28.39	4	6	1	77	363.489	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	8.86	-14.57	3	6	0	74	362.481	3	↓ MOL2 SDF SMILES Flexibase

20792023

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BRS3-1-E	Bombesin Receptor Subtype-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3557	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.39	5.89	-35.71	3	7	1	80	365.461	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.72	6.42	-8.82	3	7	0	83	364.453	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	5.76	-31.31	4	7	1	85	365.461	3	↓ MOL2 SDF SMILES Flexibase

20100317

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BRS3-1-E	Bombesin Receptor Subtype-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.25	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.54	8.64	-14.26	4	6	0	83	376.508	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	10.58	-65.26	5	6	1	85	377.516	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	8.2	-21	4	6	0	84	376.508	4	↓ MOL2 SDF SMILES Flexibase

16227786

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BRS3-1-E	Bombesin Receptor Subtype-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	380	0.39	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)	4.47	6.69	-8.93	1	5	0	56	348.811	4	↓ MOL2 SDF SMILES Flexibase

13603907

Analogs

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Popular Name: Ufiprazole Ufiprazole

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And 14 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
BRS3-1-E	Bombesin Receptor Subtype-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3900	0.33	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)	4.00	6.31	-9.46	1	5	0	60	329.425	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.00	6.73	-35.19	2	5	1	61	330.433	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.00	6.69	-29.65	2	5	1	61	330.433	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = BRS3_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'BRS3\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=BRS3_HUMAN&filter.purchasability=purchasable

Embed Link to Results

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "annotation.name": "BRS3_HUMAN"        

    });
</script>