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

44824658

Analogs

44385528
20181067
20181069

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)	3.16	7.07	-6.03	0	4	0	47	291.439	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	9.29	-41.63	1	4	1	49	292.447	7	↓ MOL2 SDF SMILES Flexibase

44824659

Analogs

48995710
20181057
20181059
20180919
20181081

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)	1.46	4.91	-7.19	0	4	0	47	235.331	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	7.11	-42.06	1	4	1	49	236.339	4	↓ MOL2 SDF SMILES Flexibase

44824660

Analogs

48995710
20181057
20181059
20180919
20181081

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)	1.46	4.91	-7.14	0	4	0	47	235.331	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	7.13	-45.02	1	4	1	49	236.339	4	↓ MOL2 SDF SMILES Flexibase

44824661

Analogs

20181060
20181062

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)	2.02	5.69	-7.12	0	4	0	47	249.358	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	7.89	-42.31	1	4	1	49	250.366	5	↓ MOL2 SDF SMILES Flexibase

44824662

Analogs

20181060
20181062

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)	2.02	5.69	-7.13	0	4	0	47	249.358	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	7.91	-45.31	1	4	1	49	250.366	5	↓ MOL2 SDF SMILES Flexibase

44824663

Analogs

20181059
20181064
20181066
20181057
20180919

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)	2.46	5.46	-6.49	0	4	0	47	249.358	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	7.66	-41.47	1	4	1	49	250.366	4	↓ MOL2 SDF SMILES Flexibase

44824664

Analogs

20181059
20181064
20181066
20181057
20180919

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)	2.46	5.46	-6.45	0	4	0	47	249.358	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	7.67	-44.42	1	4	1	49	250.366	4	↓ MOL2 SDF SMILES Flexibase

44824665

Analogs

48995710
20181057
20181059
20180919
20181081

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)	0.96	4.42	-13.29	0	4	0	47	221.304	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.96	6.64	-56.44	1	4	1	49	222.312	3	↓ MOL2 SDF SMILES Flexibase

44824666

Analogs

48995710
20181057
20181059
20180919
20181081

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)	0.96	4.4	-13.28	0	4	0	47	221.304	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.96	6.61	-55.94	1	4	1	49	222.312	3	↓ MOL2 SDF SMILES Flexibase

52039147

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)	1.74	8.53	-90.47	4	4	2	45	240.395	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	6.31	-25.26	3	4	1	44	239.387	5	↓ MOL2 SDF SMILES Flexibase

52834795

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)	0.11	4.24	-38.74	4	5	1	66	199.278	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.11	2.02	-5.7	3	5	0	65	198.27	3	↓ MOL2 SDF SMILES Flexibase

52860940

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)	1.12	2.83	-36.75	2	2	1	20	155.265	2	↓ MOL2 SDF SMILES Flexibase

52860941

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)	1.12	2.94	-36.39	2	2	1	20	155.265	2	↓ MOL2 SDF SMILES Flexibase

52860942

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)	1.12	2.94	-36.39	2	2	1	20	155.265	2	↓ MOL2 SDF SMILES Flexibase

52860943

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)	1.12	2.83	-36.78	2	2	1	20	155.265	2	↓ MOL2 SDF SMILES Flexibase

53342831

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)	0.52	4.35	-87.85	3	4	2	34	243.395	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.52	0.71	-2.16	1	4	0	28	241.379	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.52	3	-32.86	2	4	1	29	242.387	8	↓ MOL2 SDF SMILES Flexibase

53447074

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)	1.98	6.73	-90.28	3	3	2	24	241.423	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	4.46	-38.43	2	3	1	23	240.415	8	↓ MOL2 SDF SMILES Flexibase

53447076

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)	1.20	4.95	-87.08	3	4	2	34	257.422	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	1.46	-2.63	1	4	0	28	255.406	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	3.72	-33.28	2	4	1	29	256.414	8	↓ MOL2 SDF SMILES Flexibase

53447078

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)	1.20	4.95	-87.9	3	4	2	34	257.422	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	1.46	-1.91	1	4	0	28	255.406	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	3.72	-33.05	2	4	1	29	256.414	8	↓ MOL2 SDF SMILES Flexibase

53447094

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)	2.66	7.31	-88.98	3	3	2	24	255.45	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	5.05	-36.3	2	3	1	23	254.442	8	↓ MOL2 SDF SMILES Flexibase

53447096

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)	2.66	7.32	-88.89	3	3	2	24	255.45	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	5.05	-36.22	2	3	1	23	254.442	8	↓ MOL2 SDF SMILES Flexibase

53447098

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)	2.19	7.24	-91.37	3	3	2	24	255.45	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	4.96	-39.1	2	3	1	23	254.442	8	↓ MOL2 SDF SMILES Flexibase

53447099

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)	0.79	5.02	-92.98	3	4	2	34	257.422	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.79	2.75	-40.92	2	4	1	32	256.414	9	↓ MOL2 SDF SMILES Flexibase

53447101

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)	2.63	7.15	-88.63	3	3	2	24	255.45	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.63	4.87	-35.96	2	3	1	23	254.442	8	↓ MOL2 SDF SMILES Flexibase

53447120

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)	1.18	5.76	-89.21	3	3	2	24	225.38	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.18	2.1	-1.27	1	3	0	19	223.364	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.18	4.38	-32.55	2	3	1	20	224.372	7	↓ MOL2 SDF SMILES Flexibase

53447144

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)	0.90	5.31	-88	3	4	2	34	257.422	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.90	1.68	-2.02	1	4	0	28	255.406	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.90	3.95	-32.73	2	4	1	29	256.414	9	↓ MOL2 SDF SMILES Flexibase

53447150

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)	2.46	8.02	-91.7	3	3	2	24	269.477	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.46	5.74	-39.45	2	3	1	23	268.469	9	↓ MOL2 SDF SMILES Flexibase

53447158

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)	2.51	7.63	-92.35	3	3	2	24	269.477	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	5.34	-39.65	2	3	1	23	268.469	8	↓ MOL2 SDF SMILES Flexibase

53447160

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)	-0.06	2.73	-106.75	3	5	2	58	291.461	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.06	-0.9	-12.3	1	5	0	53	289.445	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.06	1.37	-43.27	2	5	1	54	290.453	8	↓ MOL2 SDF SMILES Flexibase

53447169

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)	1.44	6.78	-93.47	3	4	2	34	285.476	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	4.49	-41.54	2	4	1	32	284.468	11	↓ MOL2 SDF SMILES Flexibase

53447170

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)	1.96	6.9	-88.63	3	4	2	34	285.476	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	3.26	-1.81	1	4	0	28	283.46	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	5.53	-32.55	2	4	1	29	284.468	11	↓ MOL2 SDF SMILES Flexibase

53447174

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)	1.46	4.31	-35.19	2	3	1	20	266.331	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.46	2.04	-2.86	1	3	0	19	265.323	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.46	5.67	-96.9	3	3	2	24	267.339	7	↓ MOL2 SDF SMILES Flexibase

53447176

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)	2.34	6.93	-89.06	3	3	2	24	255.45	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.34	4.66	-36.25	2	3	1	23	254.442	7	↓ MOL2 SDF SMILES Flexibase

53447178

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)	2.34	7.04	-88.49	3	3	2	24	255.45	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.34	4.78	-35.71	2	3	1	23	254.442	7	↓ MOL2 SDF SMILES Flexibase

53447185

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)	1.17	5.99	-92.96	3	4	2	34	271.449	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	3.71	-40.92	2	4	1	32	270.441	10	↓ MOL2 SDF SMILES Flexibase

53447188

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)	3.14	8.61	-90.45	3	3	2	24	283.504	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	6.34	-37.28	2	3	1	23	282.496	9	↓ MOL2 SDF SMILES Flexibase

53447189

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)	3.14	8.61	-90.38	3	3	2	24	283.504	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	6.34	-37.23	2	3	1	23	282.496	9	↓ MOL2 SDF SMILES Flexibase

53447191

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)	0.70	4.31	-34.38	2	3	1	20	222.356	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	2.04	-2.67	1	3	0	19	221.348	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	5.7	-91.63	3	3	2	24	223.364	6	↓ MOL2 SDF SMILES Flexibase

53447201

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)	2.48	7.51	-90.86	3	3	2	24	255.45	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	5.24	-38.88	2	3	1	23	254.442	9	↓ MOL2 SDF SMILES Flexibase

53447203

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)	2.99	8.3	-91.13	3	3	2	24	269.477	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	6.02	-39	2	3	1	23	268.469	10	↓ MOL2 SDF SMILES Flexibase

53447204

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)	3.67	8.86	-90.13	3	3	2	24	283.504	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.67	6.6	-37.09	2	3	1	23	282.496	10	↓ MOL2 SDF SMILES Flexibase

53447206

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)	3.67	8.87	-89.98	3	3	2	24	283.504	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.67	6.61	-37.08	2	3	1	23	282.496	10	↓ MOL2 SDF SMILES Flexibase

53447208

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)	2.58	6.62	-87.51	3	3	2	24	255.45	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	4.36	-34.99	2	3	1	23	254.442	7	↓ MOL2 SDF SMILES Flexibase

53447211

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)	1.53	6.73	-93.01	3	4	2	34	285.476	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	4.46	-40.82	2	4	1	32	284.468	10	↓ MOL2 SDF SMILES Flexibase

53447212

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)	0.57	4.02	-91.16	3	4	2	28	256.438	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.57	2.85	-33.48	2	4	1	23	255.43	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.57	5.13	-76.95	3	4	2	24	256.438	8	↓ MOL2 SDF SMILES Flexibase

53447215

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)	1.32	7.82	-177.6	4	4	3	29	285.5	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.32	4.22	-31.5	2	4	1	23	283.484	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.32	6.51	-75.45	3	4	2	24	284.492	10	↓ MOL2 SDF SMILES Flexibase

53447217

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)	0.84	7.28	-165.13	4	4	3	29	271.473	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.84	2.51	-40.23	2	4	1	26	269.457	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	4.78	-92.52	3	4	2	28	270.465	9	↓ MOL2 SDF SMILES Flexibase

53498533

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)	0.85	5.37	-91.51	3	4	2	34	257.422	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.85	1.67	-2.31	1	4	0	28	255.406	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.85	3.95	-34.63	2	4	1	29	256.414	8	↓ MOL2 SDF SMILES Flexibase

53498534

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)	0.85	5.3	-89.09	3	4	2	34	257.422	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.85	1.3	-2.72	1	4	0	28	255.406	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.85	3.04	-35.25	2	4	1	32	256.414	8	↓ MOL2 SDF SMILES Flexibase

53498535

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)	1.51	6.79	-92.11	3	3	2	24	239.407	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	5.41	-33.12	2	3	1	20	238.399	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.51	4.52	-35.53	2	3	1	23	238.399	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 9222
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 = 9222 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=9222&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": "9222"        

    });
</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