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

20129680

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)	3.24	8.24	-40.12	2	1	1	17	230.356	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	6.97	-3.89	1	1	0	12	229.348	3	↓ MOL2 SDF SMILES Flexibase

20129681

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)	3.24	8.24	-40.72	2	1	1	17	230.356	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	6.95	-2.9	1	1	0	12	229.348	3	↓ MOL2 SDF SMILES Flexibase

20129688

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)	3.62	8.87	-39.39	2	1	1	17	244.383	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	7.56	-3.14	1	1	0	12	243.375	3	↓ MOL2 SDF SMILES Flexibase

20129689

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)	3.62	8.87	-40.41	2	1	1	17	244.383	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	7.6	-4.78	1	1	0	12	243.375	3	↓ MOL2 SDF SMILES Flexibase

20129762

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	8.95	-35.86	2	1	1	17	244.383	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	7.78	-3.28	1	1	0	12	243.375	3	↓ MOL2 SDF SMILES Flexibase

20129763

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	8.86	-36.58	2	1	1	17	244.383	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	7.65	-2.54	1	1	0	12	243.375	3	↓ MOL2 SDF SMILES Flexibase

20129764

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	8.83	-36.68	2	1	1	17	244.383	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	7.65	-4.24	1	1	0	12	243.375	3	↓ MOL2 SDF SMILES Flexibase

20129766

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	8.98	-35.85	2	1	1	17	244.383	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	7.8	-3.29	1	1	0	12	243.375	3	↓ MOL2 SDF SMILES Flexibase

20130009

Analogs

38001952
38001953
38001954
38001955

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)	4.17	9.11	-43.75	2	1	1	17	309.252	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.17	7.84	-3.44	1	1	0	12	308.244	3	↓ MOL2 SDF SMILES Flexibase

20130011

Analogs

38001952
38001953
38001954
38001955

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)	4.17	8.97	-45.44	2	1	1	17	309.252	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.17	7.67	-2.61	1	1	0	12	308.244	3	↓ MOL2 SDF SMILES Flexibase

20130023

Analogs

41202904
41202907
41202909
41202912

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)	4.02	9.8	-35.67	2	1	1	17	258.41	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.02	8.62	-3.45	1	1	0	12	257.402	3	↓ MOL2 SDF SMILES Flexibase

20130025

Analogs

41202904
41202907
41202909
41202912

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)	4.02	9.69	-36.49	2	1	1	17	258.41	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.02	8.48	-2.79	1	1	0	12	257.402	3	↓ MOL2 SDF SMILES Flexibase

20130027

Analogs

41202904
41202907
41202909
41202912

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)	4.02	9.65	-36.57	2	1	1	17	258.41	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.02	8.49	-4.52	1	1	0	12	257.402	3	↓ MOL2 SDF SMILES Flexibase

20130030

Analogs

41202904
41202907
41202909
41202912

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)	4.02	9.78	-35.77	2	1	1	17	258.41	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.02	8.6	-3.5	1	1	0	12	257.402	3	↓ MOL2 SDF SMILES Flexibase

20130087

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)	3.46	9.2	-39.06	2	1	1	17	244.383	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	7.89	-3.05	1	1	0	12	243.375	3	↓ MOL2 SDF SMILES Flexibase

20130090

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)	3.46	9.13	-40.4	2	1	1	17	244.383	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	7.85	-4.84	1	1	0	12	243.375	3	↓ MOL2 SDF SMILES Flexibase

20130097

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)	4.04	9	-43.59	2	1	1	17	264.801	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.04	7.73	-3.47	1	1	0	12	263.793	3	↓ MOL2 SDF SMILES Flexibase

20130099

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)	4.04	8.87	-45.24	2	1	1	17	264.801	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.04	7.57	-2.57	1	1	0	12	263.793	3	↓ MOL2 SDF SMILES Flexibase

20130136

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	9.73	-33.18	2	1	1	17	258.41	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.30	8.51	-2.9	1	1	0	12	257.402	4	↓ MOL2 SDF SMILES Flexibase

20130138

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	9.48	-37.01	2	1	1	17	258.41	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.30	8.28	-2.53	1	1	0	12	257.402	4	↓ MOL2 SDF SMILES Flexibase

20130140

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	9.78	-35.32	2	1	1	17	258.41	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.30	8.65	-4.53	1	1	0	12	257.402	4	↓ MOL2 SDF SMILES Flexibase

20130142

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	9.76	-32.22	2	1	1	17	258.41	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.30	8.72	-2.9	1	1	0	12	257.402	4	↓ MOL2 SDF SMILES Flexibase

36878817

Analogs

48391243
48391244
20133782

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)	4.03	9.89	-37.43	2	1	1	17	258.41	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.03	8.75	-2.81	1	1	0	12	257.402	4	↓ MOL2 SDF SMILES Flexibase

36878818

Analogs

48391243
48391244
20133782

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)	4.03	10.05	-39.54	2	1	1	17	258.41	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.03	8.66	-4.17	1	1	0	12	257.402	4	↓ MOL2 SDF SMILES Flexibase

37072786

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)	4.55	9.93	-33.47	2	1	1	17	272.437	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.55	9.46	-2.28	1	1	0	12	271.429	4	↓ MOL2 SDF SMILES Flexibase

37072787

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)	4.55	10.09	-31.63	2	1	1	17	272.437	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.55	9.08	-2.39	1	1	0	12	271.429	4	↓ MOL2 SDF SMILES Flexibase

37072788

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)	4.55	9.91	-34.35	2	1	1	17	272.437	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.55	9.33	-2.6	1	1	0	12	271.429	4	↓ MOL2 SDF SMILES Flexibase

37072789

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)	4.55	9.75	-33.45	2	1	1	17	272.437	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.55	8.93	-3.84	1	1	0	12	271.429	4	↓ MOL2 SDF SMILES Flexibase

37072870

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)	4.49	7.03	-36.34	3	2	1	37	288.436	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.49	6.82	-4.07	2	2	0	32	287.428	4	↓ MOL2 SDF SMILES Flexibase

37072871

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)	4.49	7.14	-37.33	3	2	1	37	288.436	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.49	6.1	-5.1	2	2	0	32	287.428	4	↓ MOL2 SDF SMILES Flexibase

37072872

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)	4.49	7.05	-37.57	3	2	1	37	288.436	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.49	6.51	-4.21	2	2	0	32	287.428	4	↓ MOL2 SDF SMILES Flexibase

37072873

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)	4.49	6.99	-38.92	3	2	1	37	288.436	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.49	6.03	-5.02	2	2	0	32	287.428	4	↓ MOL2 SDF SMILES Flexibase

37076575

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)	3.25	9.72	-30.77	2	3	1	43	302.419	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	8.5	-4.99	1	3	0	38	301.411	6	↓ MOL2 SDF SMILES Flexibase

37076576

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)	3.25	9.67	-32.22	2	3	1	43	302.419	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	8.51	-4.72	1	3	0	38	301.411	6	↓ MOL2 SDF SMILES Flexibase

37076577

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)	3.25	9.44	-31.54	2	3	1	43	302.419	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	8.6	-6.23	1	3	0	38	301.411	6	↓ MOL2 SDF SMILES Flexibase

37076578

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)	3.25	9.83	-31.81	2	3	1	43	302.419	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	8.71	-4.8	1	3	0	38	301.411	6	↓ MOL2 SDF SMILES Flexibase

37088197

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)	2.94	9.55	-32.1	2	3	0	57	287.384	5	↓ MOL2 SDF SMILES Flexibase

37088198

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)	2.94	9	-31.6	2	3	0	57	287.384	5	↓ MOL2 SDF SMILES Flexibase

37088199

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)	2.94	9.1	-27.75	2	3	0	57	287.384	5	↓ MOL2 SDF SMILES Flexibase

37088200

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)	2.94	9.28	-28.81	2	3	0	57	287.384	5	↓ MOL2 SDF SMILES Flexibase

37088275

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)	2.88	6.7	-33.25	3	4	0	77	303.383	5	↓ MOL2 SDF SMILES Flexibase

37088276

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)	2.88	6.15	-31.99	3	4	0	77	303.383	5	↓ MOL2 SDF SMILES Flexibase

37088277

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)	2.88	6.24	-29.71	3	4	0	77	303.383	5	↓ MOL2 SDF SMILES Flexibase

37088278

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)	2.88	6.42	-30.24	3	4	0	77	303.383	5	↓ MOL2 SDF SMILES Flexibase

70089965

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)	4.18	9.39	-34.77	2	1	1	17	258.41	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	8.41	-3.41	1	1	0	12	257.402	3	↓ MOL2 SDF SMILES Flexibase

70089966

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)	4.18	9.29	-33.91	2	1	1	17	258.41	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	8.29	-2.84	1	1	0	12	257.402	3	↓ MOL2 SDF SMILES Flexibase

70089967

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)	4.18	9.29	-36.42	2	1	1	17	258.41	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	8.26	-4.07	1	1	0	12	257.402	3	↓ MOL2 SDF SMILES Flexibase

70089968

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)	4.18	9.49	-35.74	2	1	1	17	258.41	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	8.39	-3.32	1	1	0	12	257.402	3	↓ MOL2 SDF SMILES Flexibase

41202904

Analogs

41202907
41202909
41202912
20130023
20130025

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)	4.59	10.48	-34.94	2	1	1	17	272.437	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.59	9.48	-3.34	1	1	0	12	271.429	4	↓ MOL2 SDF SMILES Flexibase

41202907

Analogs

41202909
41202912
41202904
20130023
20130025

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)	4.59	10.4	-34.15	2	1	1	17	272.437	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.59	9.39	-2.74	1	1	0	12	271.429	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 25905
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 = 25905 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=25905&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": "25905"        

    });
</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