ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

66074743

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 2), Eukaryotic	Eukaryotes	82	0.37	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	5900	0.27	Binding ≤ 10μM
BRS3-1-E	Bombesin Receptor Subtype-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	220	0.35	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BRS3_HUMAN	P32247	Bombesin Like Receptor 3, Human	82	0.37	Binding ≤ 1μM
BRS3_HUMAN	P32247	Bombesin Like Receptor 3, Human	82	0.37	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	5900	0.27	Binding ≤ 10μM
BRS3_HUMAN	P32247	Bombesin Like Receptor 3, Human	220	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)	4.71	8.8	-38.62	3	4	1	63	368.476	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.71	8.4	-7.97	2	4	0	62	367.468	6	↓ MOL2 SDF SMILES Flexibase

66074745

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	82	0.37	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	5900	0.27	Binding ≤ 10μM
BRS3-1-E	Bombesin Receptor Subtype-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	220	0.35	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BRS3_HUMAN	P32247	Bombesin Like Receptor 3, Human	82	0.37	Binding ≤ 1μM
BRS3_HUMAN	P32247	Bombesin Like Receptor 3, Human	82	0.37	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	5900	0.27	Binding ≤ 10μM
BRS3_HUMAN	P32247	Bombesin Like Receptor 3, Human	220	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)	4.71	8.81	-38.45	3	4	1	63	368.476	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.71	9.05	-7.83	2	4	0	62	367.468	6	↓ MOL2 SDF SMILES Flexibase

66074747

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	17	0.40	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	4200	0.28	Binding ≤ 10μM
BRS3-1-E	Bombesin Receptor Subtype-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	67	0.37	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BRS3_HUMAN	P32247	Bombesin Like Receptor 3, Human	17	0.40	Binding ≤ 1μM
BRS3_HUMAN	P32247	Bombesin Like Receptor 3, Human	17	0.40	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	4200	0.28	Binding ≤ 10μM
BRS3_HUMAN	P32247	Bombesin Like Receptor 3, Human	67	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)	4.71	8.76	-37.12	3	4	1	63	368.476	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.71	9.56	-9.14	2	4	0	62	367.468	6	↓ MOL2 SDF SMILES Flexibase

66074749

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	17	0.40	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	4200	0.28	Binding ≤ 10μM
BRS3-1-E	Bombesin Receptor Subtype-3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	67	0.37	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BRS3_HUMAN	P32247	Bombesin Like Receptor 3, Human	17	0.40	Binding ≤ 1μM
BRS3_HUMAN	P32247	Bombesin Like Receptor 3, Human	17	0.40	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	4200	0.28	Binding ≤ 10μM
BRS3_HUMAN	P32247	Bombesin Like Receptor 3, Human	67	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)	4.71	8.68	-36.94	3	4	1	63	368.476	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.71	8.98	-9.12	2	4	0	62	367.468	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 469554
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 469554 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=469554&filter.purchasability=annotated

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<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', {
        "ring.id": "469554"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

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Physical Representations

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Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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