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

35016979

Analogs

35016981

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)	3.36	7.38	-35.58	2	2	1	30	236.36	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	6.2	-3.87	1	2	0	25	235.352	5	↓ MOL2 SDF SMILES Flexibase

35016981

Analogs

35016979

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)	3.36	7.36	-33.98	2	2	1	30	236.36	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	5.99	-4.27	1	2	0	25	235.352	5	↓ MOL2 SDF SMILES Flexibase

35017146

Analogs

35017148

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)	3.58	8.17	-33.63	2	2	1	30	250.387	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	7.27	-3.88	1	2	0	25	249.379	5	↓ MOL2 SDF SMILES Flexibase

35017148

Analogs

35017146

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)	3.58	7.97	-36.92	2	2	1	30	250.387	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	6.96	-5.38	1	2	0	25	249.379	5	↓ MOL2 SDF SMILES Flexibase

35017303

Analogs

35017305

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)	4.29	8.11	-39.06	2	2	1	30	315.256	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.29	6.89	-3.48	1	2	0	25	314.248	5	↓ MOL2 SDF SMILES Flexibase

35017305

Analogs

35017303

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)	4.29	8.09	-36.31	2	2	1	30	315.256	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.29	6.66	-3.75	1	2	0	25	314.248	5	↓ MOL2 SDF SMILES Flexibase

35017345

Analogs

35017347

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)	4.65	9.81	-39.44	2	2	1	30	332.461	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.65	8.64	-5.25	1	2	0	25	331.453	8	↓ MOL2 SDF SMILES Flexibase

35017347

Analogs

35017345

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)	4.65	9.79	-37.17	2	2	1	30	332.461	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.65	8.43	-5.57	1	2	0	25	331.453	8	↓ MOL2 SDF SMILES Flexibase

35253611

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)	3.39	8.17	-48.98	2	4	1	56	314.814	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	6.98	-7.86	1	4	0	51	313.806	6	↓ MOL2 SDF SMILES Flexibase

35253613

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)	3.39	8.18	-49.4	2	4	1	56	314.814	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	6.95	-7.26	1	4	0	51	313.806	6	↓ MOL2 SDF SMILES Flexibase

35253633

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)	4.35	7.39	-44.33	2	2	1	30	321.647	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.35	6.16	-4.04	1	2	0	25	320.639	4	↓ MOL2 SDF SMILES Flexibase

35253634

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)	4.35	7.38	-44.94	2	2	1	30	321.647	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.35	6.19	-4.42	1	2	0	25	320.639	4	↓ MOL2 SDF SMILES Flexibase

35253654

Analogs

43252486
43252488
43252490
43252492

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)	3.63	7.48	-40.87	2	2	1	30	256.778	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.63	6.27	-5.39	1	2	0	25	255.77	4	↓ MOL2 SDF SMILES Flexibase

35253656

Analogs

43252486
43252488
43252490
43252492

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)	3.63	7.47	-41.27	2	2	1	30	256.778	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.63	6.25	-4.89	1	2	0	25	255.77	4	↓ MOL2 SDF SMILES Flexibase

36101066

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)	2.60	7.71	-35.62	2	4	1	47	324.466	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	5.58	-7.26	1	4	0	46	323.458	9	↓ MOL2 SDF SMILES Flexibase

36101068

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)	2.60	7.48	-35.99	2	4	1	47	324.466	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	5.48	-9.5	1	4	0	46	323.458	9	↓ MOL2 SDF SMILES Flexibase

36101074

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)	3.31	8.08	-34.29	2	3	1	38	294.44	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.31	5.4	-4.93	1	3	0	37	293.432	8	↓ MOL2 SDF SMILES Flexibase

36101076

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)	3.31	8.37	-33.8	2	3	1	38	294.44	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.31	5.91	-4.04	1	3	0	37	293.432	8	↓ MOL2 SDF SMILES Flexibase

36101089

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)	2.75	7.31	-33.94	2	3	1	38	280.413	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	5.22	-5.24	1	3	0	37	279.405	7	↓ MOL2 SDF SMILES Flexibase

36101092

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)	2.75	7.61	-33.42	2	3	1	38	280.413	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	5.35	-5.33	1	3	0	37	279.405	7	↓ MOL2 SDF SMILES Flexibase

36101094

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)	3.30	8.94	-34.7	2	3	1	38	306.451	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	6.34	-6.94	1	3	0	37	305.443	9	↓ MOL2 SDF SMILES Flexibase

36101097

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)	3.30	8.63	-35.05	2	3	1	38	306.451	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	6.66	-7.3	1	3	0	37	305.443	9	↓ MOL2 SDF SMILES Flexibase

36101100

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)	2.25	6.77	-29.68	2	3	1	38	266.386	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	4.45	-4.27	1	3	0	37	265.378	6	↓ MOL2 SDF SMILES Flexibase

36101103

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)	2.25	6.49	-33.03	2	3	1	38	266.386	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	4.28	-5.6	1	3	0	37	265.378	6	↓ MOL2 SDF SMILES Flexibase

36101105

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	8.14	-35.51	2	4	1	47	338.493	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	5.58	-9.08	1	4	0	46	337.485	9	↓ MOL2 SDF SMILES Flexibase

36101108

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	7.86	-35.93	2	4	1	47	338.493	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	5.87	-9.32	1	4	0	46	337.485	9	↓ MOL2 SDF SMILES Flexibase

36101111

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)	2.50	7.58	-36.21	2	4	1	47	322.45	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	5.01	-9.51	1	4	0	46	321.442	10	↓ MOL2 SDF SMILES Flexibase

36101112

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)	2.50	7.3	-36.78	2	4	1	47	322.45	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	5.31	-9.84	1	4	0	46	321.442	10	↓ MOL2 SDF SMILES Flexibase

36101114

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)	2.86	9.2	-39.52	2	5	1	64	352.476	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	6.51	-8.49	1	5	0	63	351.468	11	↓ MOL2 SDF SMILES Flexibase

36101117

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)	2.86	9.46	-39.19	2	5	1	64	352.476	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	6.7	-8.92	1	5	0	63	351.468	11	↓ MOL2 SDF SMILES Flexibase

36101121

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)	2.02	7.55	-38.67	2	4	1	47	320.434	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	4.98	-11.65	1	4	0	46	319.426	9	↓ MOL2 SDF SMILES Flexibase

36101123

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)	2.02	7.27	-39.2	2	4	1	47	320.434	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	5.28	-11.98	1	4	0	46	319.426	9	↓ MOL2 SDF SMILES Flexibase

36115538

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	8.4	-32.81	2	3	1	38	280.413	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	4.73	-5.49	1	3	0	37	279.405	6	↓ MOL2 SDF SMILES Flexibase

36145474

Analogs

36145475

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)	3.58	9.72	-42.61	1	4	1	44	308.423	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	8.25	-7.15	0	4	0	43	307.415	8	↓ MOL2 SDF SMILES Flexibase

36145475

Analogs

36145474

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)	3.58	9.79	-42.45	1	4	1	44	308.423	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	7.27	-7.98	0	4	0	43	307.415	8	↓ MOL2 SDF SMILES Flexibase

36148689

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)	2.67	6.23	-35.86	2	4	1	47	310.439	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	4.09	-6.46	1	4	0	46	309.431	8	↓ MOL2 SDF SMILES Flexibase

36150536

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)	3.80	10.54	-42.43	1	4	1	44	322.45	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.80	9.07	-7.27	0	4	0	43	321.442	8	↓ MOL2 SDF SMILES Flexibase

36150539

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)	3.80	10.62	-42.26	1	4	1	44	322.45	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.80	8.12	-8.27	0	4	0	43	321.442	8	↓ MOL2 SDF SMILES Flexibase

36150549

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)	3.26	9.55	-42.88	1	4	1	44	308.423	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.26	7.61	-8.47	0	4	0	43	307.415	7	↓ MOL2 SDF SMILES Flexibase

36150552

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)	2.84	9.19	-44.61	1	5	1	53	338.449	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	7.33	-10.99	0	5	0	52	337.441	10	↓ MOL2 SDF SMILES Flexibase

36150554

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)	3.47	10.48	-41.78	1	4	1	44	308.423	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	7.96	-8.07	0	4	0	43	307.415	8	↓ MOL2 SDF SMILES Flexibase

36150559

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)	3.04	8.65	-42.95	1	4	1	44	294.396	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	7	-8.14	0	4	0	43	293.388	7	↓ MOL2 SDF SMILES Flexibase

36150564

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)	2.62	8.76	-44.25	1	5	1	53	324.422	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	6.55	-10.85	0	5	0	52	323.414	10	↓ MOL2 SDF SMILES Flexibase

36154592

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)	4.24	10.45	-37.78	2	4	1	47	390.569	13	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.24	8.19	-5.97	1	4	0	46	389.561	13	↓ MOL2 SDF SMILES Flexibase

36154594

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)	5.28	10.68	-37.36	2	4	1	47	394.601	13	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.28	8.17	-5.91	1	4	0	46	393.593	13	↓ MOL2 SDF SMILES Flexibase

36154595

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)	5.25	11.74	-37.57	2	4	1	47	418.623	15	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.25	9.63	-7.47	1	4	0	46	417.615	15	↓ MOL2 SDF SMILES Flexibase

36154603

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	8.66	-35.4	2	3	1	38	308.467	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	6.13	-5.27	1	3	0	37	307.459	7	↓ MOL2 SDF SMILES Flexibase

36154604

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)	4.86	11.36	-35.4	2	3	1	38	360.543	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.86	8.73	-5.21	1	3	0	37	359.535	11	↓ MOL2 SDF SMILES Flexibase

36154607

Analogs

36203609

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)	5.88	12.66	-35.32	2	3	1	38	388.597	13	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.88	10.16	-5.08	1	3	0	37	387.589	13	↓ MOL2 SDF SMILES Flexibase

36154632

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)	4.43	9.51	-36.2	2	3	1	38	346.516	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.43	7.76	-5.24	1	3	0	37	345.508	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14866
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 = 14866 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14866&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": "14866"        

    });
</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