ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

27316063

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
OXYR-1-E	Oxytocin Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.25	Binding ≤ 10μM
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.19	Binding ≤ 10μM
V1BR-1-E	Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.19	Binding ≤ 10μM
V2R-1-E	Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	5500	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OXYR_RAT	P70536	Oxytocin Receptor, Rat	100	0.25	Binding ≤ 1μM
OXYR_RAT	P70536	Oxytocin Receptor, Rat	100	0.25	Binding ≤ 10μM
V1AR_RAT	P30560	Vasopressin V1a Receptor, Rat	4000	0.19	Binding ≤ 10μM
V1BR_RAT	P48974	Vasopressin V1b Receptor, Rat	4000	0.19	Binding ≤ 10μM
V2R_RAT	Q00788	Vasopressin V2 Receptor, Rat	5500	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)	2.57	8.35	-56.27	3	8	1	117	578.821	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	7.09	-24.43	2	8	0	113	577.813	6	↓ MOL2 SDF SMILES Flexibase

27316068

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
OXYR-1-E	Oxytocin Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.25	Binding ≤ 10μM
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.19	Binding ≤ 10μM
V1BR-1-E	Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.19	Binding ≤ 10μM
V2R-1-E	Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	5500	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OXYR_RAT	P70536	Oxytocin Receptor, Rat	100	0.25	Binding ≤ 1μM
OXYR_RAT	P70536	Oxytocin Receptor, Rat	100	0.25	Binding ≤ 10μM
V1AR_RAT	P30560	Vasopressin V1a Receptor, Rat	4000	0.19	Binding ≤ 10μM
V1BR_RAT	P48974	Vasopressin V1b Receptor, Rat	4000	0.19	Binding ≤ 10μM
V2R_RAT	Q00788	Vasopressin V2 Receptor, Rat	5500	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)	2.57	8.31	-57.6	3	8	1	117	578.821	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	6.95	-23.57	2	8	0	113	577.813	6	↓ MOL2 SDF SMILES Flexibase

27316074

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
OXYR-1-E	Oxytocin Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.25	Binding ≤ 10μM
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.19	Binding ≤ 10μM
V1BR-1-E	Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.19	Binding ≤ 10μM
V2R-1-E	Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	5500	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OXYR_RAT	P70536	Oxytocin Receptor, Rat	100	0.25	Binding ≤ 1μM
OXYR_RAT	P70536	Oxytocin Receptor, Rat	100	0.25	Binding ≤ 10μM
V1AR_RAT	P30560	Vasopressin V1a Receptor, Rat	4000	0.19	Binding ≤ 10μM
V1BR_RAT	P48974	Vasopressin V1b Receptor, Rat	4000	0.19	Binding ≤ 10μM
V2R_RAT	Q00788	Vasopressin V2 Receptor, Rat	5500	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)	2.57	8.3	-60.33	3	8	1	117	578.821	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	7.09	-29.72	2	8	0	113	577.813	6	↓ MOL2 SDF SMILES Flexibase

27316079

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
OXYR-1-E	Oxytocin Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.25	Binding ≤ 10μM
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.19	Binding ≤ 10μM
V1BR-1-E	Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.19	Binding ≤ 10μM
V2R-1-E	Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	5500	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OXYR_RAT	P70536	Oxytocin Receptor, Rat	100	0.25	Binding ≤ 1μM
OXYR_RAT	P70536	Oxytocin Receptor, Rat	100	0.25	Binding ≤ 10μM
V1AR_RAT	P30560	Vasopressin V1a Receptor, Rat	4000	0.19	Binding ≤ 10μM
V1BR_RAT	P48974	Vasopressin V1b Receptor, Rat	4000	0.19	Binding ≤ 10μM
V2R_RAT	Q00788	Vasopressin V2 Receptor, Rat	5500	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)	2.57	8.16	-54.18	3	8	1	117	578.821	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	6.78	-24.25	2	8	0	113	577.813	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 11486
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 = 11486 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=11486&filter.purchasability=annotated

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', {
        "ring.id": "11486"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results