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

12539200

Analogs

12539202

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)	4.36	12.31	-38.63	4	6	1	81	364.816	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.23	12.67	-37.68	4	6	1	83	364.816	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.23	12.17	-22.82	3	6	0	81	363.808	2	↓ MOL2 SDF SMILES Flexibase

12539202

Analogs

12539200

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)	4.36	12.31	-36.54	4	6	1	81	364.816	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.23	12.18	-20.67	3	6	0	81	363.808	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.23	12.68	-36.37	4	6	1	83	364.816	2	↓ MOL2 SDF SMILES Flexibase

12539440

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)	3.25	13.96	-37.16	4	8	1	98	410.461	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	14.28	-35.95	4	8	1	101	410.461	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	13.79	-16.68	3	8	0	99	409.453	3	↓ MOL2 SDF SMILES Flexibase

54425989

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)	3.79	11.88	-43.97	4	7	1	90	399.478	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	11.43	-20.6	3	7	0	90	398.47	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	11.92	-42.08	4	7	1	92	399.478	4	↓ MOL2 SDF SMILES Flexibase

54425991

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)	3.79	11.88	-43.79	4	7	1	90	399.478	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	11.43	-20.63	3	7	0	90	398.47	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	11.92	-41.99	4	7	1	92	399.478	4	↓ MOL2 SDF SMILES Flexibase

54425993

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)	2.92	10.41	-45.17	4	7	1	90	371.424	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	9.97	-22.45	3	7	0	90	370.416	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	10.47	-43.45	4	7	1	92	371.424	4	↓ MOL2 SDF SMILES Flexibase

54425995

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)	2.92	10.41	-45.16	4	7	1	90	371.424	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	9.97	-22.43	3	7	0	90	370.416	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	10.47	-43.5	4	7	1	92	371.424	4	↓ MOL2 SDF SMILES Flexibase

54426001

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)	3.92	12.56	-45.34	4	7	1	100	395.446	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.79	12.12	-21.76	3	7	0	101	394.438	4	↓ MOL2 SDF SMILES Flexibase

54426002

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)	3.92	12.57	-46	4	7	1	100	395.446	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.79	12.12	-22.49	3	7	0	101	394.438	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.79	12.63	-43.96	4	7	1	103	395.446	4	↓ MOL2 SDF SMILES Flexibase

54426061

Analogs

8741429
8741430

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)	3.47	9.91	-40.06	4	6	1	77	322.392	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	9.46	-17.24	3	6	0	77	321.384	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	9.96	-37.99	4	6	1	79	322.392	4	↓ MOL2 SDF SMILES Flexibase

54426063

Analogs

8741429
8741430

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)	3.47	9.9	-40.04	4	6	1	77	322.392	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	9.45	-17.2	3	6	0	77	321.384	4	↓ MOL2 SDF SMILES Flexibase

54426080

Analogs

9013899

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)	3.84	9.91	-41.39	4	5	1	67	333.202	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.71	9.47	-17.3	3	5	0	68	332.194	1	↓ MOL2 SDF SMILES Flexibase

54426082

Analogs

9013899

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)	3.84	9.91	-41.38	4	5	1	67	333.202	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.71	9.47	-17.31	3	5	0	68	332.194	1	↓ MOL2 SDF SMILES Flexibase

13282085

Analogs

12523706

Draw Identity 99% 90% 80% 70%

Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

Popular Name:

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)	2.49	9.6	-49.92	4	8	1	113	309.309	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	9.17	-19.44	3	8	0	114	308.301	2	↓ MOL2 SDF SMILES Flexibase

13282086

Analogs

12523706

Draw Identity 99% 90% 80% 70%

Popular Name:

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)	2.49	9.61	-50.02	4	8	1	113	309.309	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	9.17	-19.48	3	8	0	114	308.301	2	↓ MOL2 SDF SMILES Flexibase

54681189

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)	3.42	11.06	-48.55	4	7	1	85	398.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	10.62	-25.93	3	7	0	86	397.364	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	11.13	-47.11	4	7	1	88	398.372	3	↓ MOL2 SDF SMILES Flexibase

54681294

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)	2.70	10.86	-47.55	4	8	1	113	345.289	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	9.18	-19.93	3	8	0	114	344.281	2	↓ MOL2 SDF SMILES Flexibase

54681296

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)	2.70	10.86	-47.6	4	8	1	113	345.289	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	9.28	-19.91	3	8	0	114	344.281	2	↓ MOL2 SDF SMILES Flexibase

69058073

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)	2.77	9.66	-43.4	4	6	1	77	318.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	9.2	-21.33	3	6	0	77	317.352	3	↓ MOL2 SDF SMILES Flexibase

69058074

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)	2.77	9.66	-43.35	4	6	1	77	318.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	9.71	-41.68	4	6	1	79	318.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	9.21	-21.31	3	6	0	77	317.352	3	↓ MOL2 SDF SMILES Flexibase

69159083

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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)	3.23	11.15	-46.68	4	8	1	103	380.428	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	10.69	-21.93	3	8	0	104	379.42	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	11.19	-44.89	4	8	1	105	380.428	5	↓ MOL2 SDF SMILES Flexibase

69159084

Analogs

8741429
8741430

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)	2.84	8.98	-41.88	4	7	1	86	352.418	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	9.03	-39.86	4	7	1	88	352.418	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	8.53	-18.78	3	7	0	87	351.41	6	↓ MOL2 SDF SMILES Flexibase

66738779

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)	2.76	9.44	-48	4	7	1	100	333.375	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	8.98	-24.57	3	7	0	101	332.367	3	↓ MOL2 SDF SMILES Flexibase

66738781

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)	2.76	9.44	-49.44	4	7	1	100	333.375	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	8.99	-22	3	7	0	101	332.367	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	9.48	-47.03	4	7	1	103	333.375	3	↓ MOL2 SDF SMILES Flexibase

66738783

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)	2.76	9.44	-47.57	4	7	1	100	333.375	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	8.98	-24.22	3	7	0	101	332.367	3	↓ MOL2 SDF SMILES Flexibase

66738785

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)	2.76	9.44	-48.84	4	7	1	100	333.375	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	8.99	-21.44	3	7	0	101	332.367	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	9.48	-46.45	4	7	1	103	333.375	3	↓ MOL2 SDF SMILES Flexibase

67438670

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)	3.33	9.47	-45.46	4	5	1	67	316.747	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	9.03	-17.81	3	5	0	68	315.739	1	↓ MOL2 SDF SMILES Flexibase

67454081

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)	3.78	9.02	-44.02	4	6	1	77	364.763	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	8.58	-20.19	3	6	0	77	363.755	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	9.09	-42.4	4	6	1	79	364.763	3	↓ MOL2 SDF SMILES Flexibase

67454082

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)	3.78	9.02	-44.06	4	6	1	77	364.763	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	8.58	-20.19	3	6	0	77	363.755	3	↓ MOL2 SDF SMILES Flexibase

67963349

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)	4.30	12.32	-42.14	4	6	1	77	388.426	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.17	11.87	-18.83	3	6	0	77	387.418	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.17	12.37	-40.2	4	6	1	79	388.426	4	↓ MOL2 SDF SMILES Flexibase

67963353

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)	3.04	10.43	-42	4	6	1	77	332.387	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	10.48	-40.24	4	6	1	79	332.387	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	9.98	-19.58	3	6	0	77	331.379	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 106203
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 = 106203 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=106203&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": "106203"        

    });
</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