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

18972831

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(2-chloro-6-fluoro-phenyl)methyl]piperazin-1-yl]-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazo 1-[4-[(2-chloro-6-fluoro-phenyl)…

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)	3.89	10.53	-16.25	0	7	0	63	490.004	7	↓ MOL2 SDF SMILES Flexibase

18974801

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sul 1-[4-[(2-fluorophenyl)methyl]pip…

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)	3.31	10.35	-14.38	0	7	0	63	455.559	7	↓ MOL2 SDF SMILES Flexibase

18974808

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(2-chloro-6-fluoro-phenyl)methyl]piperazin-1-yl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazo 1-[4-[(2-chloro-6-fluoro-phenyl)…

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)	3.94	10.47	-14.02	0	7	0	63	490.004	7	↓ MOL2 SDF SMILES Flexibase

18975887

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(2-chloro-6-fluoro-phenyl)methyl]piperazin-1-yl]-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazo 1-[4-[(2-chloro-6-fluoro-phenyl)…

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)	3.91	10.47	-15.99	0	7	0	63	490.004	7	↓ MOL2 SDF SMILES Flexibase

18976151

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(2-chloro-6-fluoro-phenyl)methyl]piperazin-1-yl]-2-[[4-methyl-5-(o-tolyl)-1,2,4-triazol-3-yl]s 1-[4-[(2-chloro-6-fluoro-phenyl)…

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)	4.28	11.82	-12.9	0	6	0	54	474.005	6	↓ MOL2 SDF SMILES Flexibase

22739808

Analogs

25509990

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)propa (2R)-2-[[4-amino-5-(2,4-dichloro…

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)	4.17	10.75	-13.41	2	7	0	80	491.448	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.17	13.01	-53.1	3	7	1	81	492.456	6	↓ MOL2 SDF SMILES Flexibase

22739811

Analogs

25509990

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)propa (2S)-2-[[4-amino-5-(2,4-dichloro…

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)	4.17	10.88	-12.99	2	7	0	80	491.448	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.17	13.22	-52.79	3	7	1	81	492.456	6	↓ MOL2 SDF SMILES Flexibase

22739827

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)propan-1- (2R)-2-[[4-amino-5-(2-chlorophen…

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)	3.51	10.06	-14.41	2	7	0	80	457.003	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	12.4	-53.51	3	7	1	81	458.011	6	↓ MOL2 SDF SMILES Flexibase

22739831

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)propan-1- (2S)-2-[[4-amino-5-(2-chlorophen…

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)	3.51	9.99	-14.25	2	7	0	80	457.003	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	12.33	-53.32	3	7	1	81	458.011	6	↓ MOL2 SDF SMILES Flexibase

22742319

Analogs

25510941

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-amino-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)propan-1-one (2R)-2-[[4-amino-5-(p-tolyl)-1,2…

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)	3.33	10.42	-12.81	2	7	0	80	436.585	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	12.75	-52.09	3	7	1	81	437.593	6	↓ MOL2 SDF SMILES Flexibase

22742323

Analogs

25510941

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-amino-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)propan-1-one (2S)-2-[[4-amino-5-(p-tolyl)-1,2…

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)	3.33	10.54	-13.08	2	7	0	80	436.585	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	12.81	-52.09	3	7	1	81	437.593	6	↓ MOL2 SDF SMILES Flexibase

22743180

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)propan-1 (2S)-2-[[4-amino-5-(4-methoxyphe…

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)	2.94	9.19	-13.8	2	8	0	90	452.584	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	11.47	-53.11	3	8	1	91	453.592	7	↓ MOL2 SDF SMILES Flexibase

22743185

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)propan-1 (2R)-2-[[4-amino-5-(4-methoxyphe…

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)	2.94	9.08	-13.64	2	8	0	90	452.584	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	11.42	-53.2	3	8	1	91	453.592	7	↓ MOL2 SDF SMILES Flexibase

22743242

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)propan-1- (2R)-2-[[4-amino-5-(4-fluorophen…

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)	3.05	9.82	-12.27	2	7	0	80	440.548	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	12.16	-52.23	3	7	1	81	441.556	6	↓ MOL2 SDF SMILES Flexibase

22743247

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)propan-1- (2S)-2-[[4-amino-5-(4-fluorophen…

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)	3.05	9.94	-12.49	2	7	0	80	440.548	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.05	12.22	-52.16	3	7	1	81	441.556	6	↓ MOL2 SDF SMILES Flexibase

22743251

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)propan-1- (2R)-2-[[4-amino-5-(2-fluorophen…

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)	3.00	9.64	-16.11	2	7	0	80	440.548	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	11.97	-55.22	3	7	1	81	441.556	6	↓ MOL2 SDF SMILES Flexibase

22743255

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)propan-1- (2S)-2-[[4-amino-5-(2-fluorophen…

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)	3.00	9.57	-15.9	2	7	0	80	440.548	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	11.91	-54.94	3	7	1	81	441.556	6	↓ MOL2 SDF SMILES Flexibase

22744302

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-y (2R)-2-[[4-amino-5-[4-(difluorom…

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)	3.50	9.34	-14.09	2	8	0	90	488.564	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	11.68	-53.77	3	8	1	91	489.572	8	↓ MOL2 SDF SMILES Flexibase

22744306

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-y (2S)-2-[[4-amino-5-[4-(difluorom…

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)	3.50	9.46	-14.21	2	8	0	90	488.564	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	11.73	-53.83	3	8	1	91	489.572	8	↓ MOL2 SDF SMILES Flexibase

22746097

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)propan-1- (2S)-2-[[4-amino-5-(4-ethoxyphen…

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)	3.32	10.12	-13.56	2	8	0	90	466.611	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	12.4	-52.97	3	8	1	91	467.619	8	↓ MOL2 SDF SMILES Flexibase

22746101

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)propan-1- (2R)-2-[[4-amino-5-(4-ethoxyphen…

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)	3.32	10.02	-13.39	2	8	0	90	466.611	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	12.36	-52.98	3	8	1	91	467.619	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 45619
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 = 45619 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=45619&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": "45619"        

    });
</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

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

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