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

816

Analogs

1530659
1530660
1571392

Draw Identity 99% 90% 80% 70%

Popular Name: MI) MI)

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.61	-2.2	-10.02	0	4	0	32	323.588	7	↓ MOL2 SDF SMILES Flexibase

44018549

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
Z50418-2-O	Trypanosoma Brucei (cluster #2 Of 6), Other	Other	1800	0.35	Functional ≤ 10μM
Z80493-1-O	SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other	Other	5000	0.32	Functional ≤ 10μM
Z81264-2-O	V79 (Lung Fibroblasts) (cluster #2 Of 2), Other	Other	340	0.39	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80493	Z80493	SK-OV-3 (Ovarian Carcinoma Cells)	2100	0.35	Functional ≤ 10μM
Z50418	Z50418	Trypanosoma Brucei	1800	0.35	Functional ≤ 10μM
Z81264	Z81264	V79 (Lung Fibroblasts)	170	0.41	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)	2.30	8.16	-15.12	1	7	0	87	382.184	7	↓ MOL2 SDF SMILES Flexibase

44018551

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
Z80493-1-O	SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other	Other	5000	0.32	Functional ≤ 10μM
Z81264-2-O	V79 (Lung Fibroblasts) (cluster #2 Of 2), Other	Other	340	0.39	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80493	Z80493	SK-OV-3 (Ovarian Carcinoma Cells)	2100	0.35	Functional ≤ 10μM
Z81264	Z81264	V79 (Lung Fibroblasts)	170	0.41	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)	2.30	7.74	-17.11	1	7	0	87	382.184	7	↓ MOL2 SDF SMILES Flexibase

44018553

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
Z50418-2-O	Trypanosoma Brucei (cluster #2 Of 6), Other	Other	1800	0.35	Functional ≤ 10μM
Z80493-1-O	SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other	Other	5000	0.32	Functional ≤ 10μM
Z81264-2-O	V79 (Lung Fibroblasts) (cluster #2 Of 2), Other	Other	340	0.39	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80493	Z80493	SK-OV-3 (Ovarian Carcinoma Cells)	2100	0.35	Functional ≤ 10μM
Z50418	Z50418	Trypanosoma Brucei	1800	0.35	Functional ≤ 10μM
Z81264	Z81264	V79 (Lung Fibroblasts)	170	0.41	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)	2.30	7.74	-16.61	1	7	0	87	382.184	7	↓ MOL2 SDF SMILES Flexibase

44018555

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
Z80493-1-O	SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other	Other	5000	0.32	Functional ≤ 10μM
Z81264-2-O	V79 (Lung Fibroblasts) (cluster #2 Of 2), Other	Other	340	0.39	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80493	Z80493	SK-OV-3 (Ovarian Carcinoma Cells)	2100	0.35	Functional ≤ 10μM
Z81264	Z81264	V79 (Lung Fibroblasts)	170	0.41	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)	2.30	8.15	-15.07	1	7	0	87	382.184	7	↓ MOL2 SDF SMILES Flexibase

3590999

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.80	9.17	-13.34	1	4	0	42	328.352	4	↓ MOL2 SDF SMILES Flexibase

64539498

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
Z50418-2-O	Trypanosoma Brucei (cluster #2 Of 6), Other	Other	1800	0.28	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50418	Z50418	Trypanosoma Brucei	1800	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)	2.52	7.67	-24.35	2	9	0	116	467.29	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 537
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 = 537 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=537&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": "537"        

    });
</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

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