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

20242219

Analogs

8597339
8597340

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-N-cyclohexyl-N-methyl-dioxo-BLAHcarboxamide (4-chlorophenyl)methyl-N-cyclohe…

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)	5.54	13.51	-30.44	0	5	0	58	507.055	4	↓ MOL2 SDF SMILES Flexibase

20242221

Analogs

8597339
8597340

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-N-cyclohexyl-N-methyl-dioxo-BLAHcarboxamide (4-chlorophenyl)methyl-N-cyclohe…

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)	5.54	13.53	-29.46	0	5	0	58	507.055	4	↓ MOL2 SDF SMILES Flexibase

20242300

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-N-[(1S,2R)-2-methylcyclohexyl]-dioxo-BLAHcarboxamide (4-chlorophenyl)methyl-N-[(1S,2R…

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)	6.01	13.33	-31.12	1	5	0	66	507.055	4	↓ MOL2 SDF SMILES Flexibase

20242302

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-N-[(1S,2S)-2-methylcyclohexyl]-dioxo-BLAHcarboxamide (4-chlorophenyl)methyl-N-[(1S,2S…

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)	6.01	12.88	-31.94	1	5	0	66	507.055	4	↓ MOL2 SDF SMILES Flexibase

20242304

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-N-[(1R,2R)-2-methylcyclohexyl]-dioxo-BLAHcarboxamide (4-chlorophenyl)methyl-N-[(1R,2R…

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)	6.01	12.89	-32.17	1	5	0	66	507.055	4	↓ MOL2 SDF SMILES Flexibase

20242306

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-N-[(1R,2S)-2-methylcyclohexyl]-dioxo-BLAHcarboxamide (4-chlorophenyl)methyl-N-[(1R,2S…

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)	6.01	13.31	-31.07	1	5	0	66	507.055	4	↓ MOL2 SDF SMILES Flexibase

20242409

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-fluorophenyl)methyl-N-[(1S,2R)-2-methylcyclohexyl]-dioxo-BLAHcarboxamide (2-fluorophenyl)methyl-N-[(1S,2R…

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)	5.45	12.59	-33.23	1	5	0	66	490.6	4	↓ MOL2 SDF SMILES Flexibase

20242411

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-fluorophenyl)methyl-N-[(1S,2S)-2-methylcyclohexyl]-dioxo-BLAHcarboxamide (2-fluorophenyl)methyl-N-[(1S,2S…

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)	5.45	12.22	-33.94	1	5	0	66	490.6	4	↓ MOL2 SDF SMILES Flexibase

20242413

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-fluorophenyl)methyl-N-[(1R,2R)-2-methylcyclohexyl]-dioxo-BLAHcarboxamide (2-fluorophenyl)methyl-N-[(1R,2R…

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)	5.45	12.22	-33.9	1	5	0	66	490.6	4	↓ MOL2 SDF SMILES Flexibase

20242415

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-fluorophenyl)methyl-N-[(1R,2S)-2-methylcyclohexyl]-dioxo-BLAHcarboxamide (2-fluorophenyl)methyl-N-[(1R,2S…

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)	5.45	12.59	-33.21	1	5	0	66	490.6	4	↓ MOL2 SDF SMILES Flexibase

20242417

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-[(2-fluorophenyl)methyl]-dioxo-BLAHcarboxamide N-[(1R,2R,3R)-2,3-dimethylcycloh…

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)	5.69	12.48	-33.75	1	5	0	66	504.627	4	↓ MOL2 SDF SMILES Flexibase

20242419

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-[(2-fluorophenyl)methyl]-dioxo-BLAHcarboxamide N-[(1R,2R,3S)-2,3-dimethylcycloh…

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)	5.69	12.65	-34.17	1	5	0	66	504.627	4	↓ MOL2 SDF SMILES Flexibase

20242421

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-[(2-fluorophenyl)methyl]-dioxo-BLAHcarboxamide N-[(1S,2R,3R)-2,3-dimethylcycloh…

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)	5.69	12.32	-33.41	1	5	0	66	504.627	4	↓ MOL2 SDF SMILES Flexibase

20242423

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-[(2-fluorophenyl)methyl]-dioxo-BLAHcarboxamide N-[(1S,2R,3S)-2,3-dimethylcycloh…

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)	5.69	13.13	-32.53	1	5	0	66	504.627	4	↓ MOL2 SDF SMILES Flexibase

20242473

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-[(4-fluorophenyl)methyl]-N-methyl-dioxo-BLAHcarboxamide N-cyclohexyl-[(4-fluorophenyl)me…

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)	5.03	13.06	-30.76	0	5	0	58	490.6	4	↓ MOL2 SDF SMILES Flexibase

20242475

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-[(4-fluorophenyl)methyl]-N-methyl-dioxo-BLAHcarboxamide N-cyclohexyl-[(4-fluorophenyl)me…

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)	5.03	13.07	-29.85	0	5	0	58	490.6	4	↓ MOL2 SDF SMILES Flexibase

20242592

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-[(4-fluorophenyl)methyl]-dioxo-BLAHcarboxamide N-cyclohexyl-[(4-fluorophenyl)me…

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)	5.26	11.56	-32.51	1	5	0	66	476.573	4	↓ MOL2 SDF SMILES Flexibase

20242594

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-[(4-fluorophenyl)methyl]-dioxo-BLAHcarboxamide N-cyclohexyl-[(4-fluorophenyl)me…

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)	5.26	11.55	-32.39	1	5	0	66	476.573	4	↓ MOL2 SDF SMILES Flexibase

20242621

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-[(2,5-dimethylphenyl)methyl]-N-methyl-dioxo-BLAHcarboxamide N-cyclohexyl-[(2,5-dimethylpheny…

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)	5.69	14.3	-32.13	0	5	0	58	500.664	4	↓ MOL2 SDF SMILES Flexibase

20242623

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclohexyl-[(2,5-dimethylphenyl)methyl]-N-methyl-dioxo-BLAHcarboxamide N-cyclohexyl-[(2,5-dimethylpheny…

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)	5.69	13.77	-32.5	0	5	0	58	500.664	4	↓ MOL2 SDF SMILES Flexibase

20242800

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-dioxo-BLAHcarboxamide benzyl-N-[(1R,2R,3R)-2,3-dimethy…

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)	5.57	12.61	-34.38	1	5	0	66	486.637	4	↓ MOL2 SDF SMILES Flexibase

20242802

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-dioxo-BLAHcarboxamide benzyl-N-[(1R,2R,3S)-2,3-dimethy…

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)	5.57	12.83	-34.57	1	5	0	66	486.637	4	↓ MOL2 SDF SMILES Flexibase

20242804

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-dioxo-BLAHcarboxamide benzyl-N-[(1S,2R,3R)-2,3-dimethy…

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)	5.57	12.47	-34.16	1	5	0	66	486.637	4	↓ MOL2 SDF SMILES Flexibase

20242806

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-dioxo-BLAHcarboxamide benzyl-N-[(1S,2R,3S)-2,3-dimethy…

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)	5.57	13.29	-33.24	1	5	0	66	486.637	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 70101
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 = 70101 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=70101&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": "70101"        

    });
</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

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations