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

6729273

Analogs

4969666

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)	1.82	5.78	-22.49	1	8	0	94	363.377	4	↓ MOL2 SDF SMILES Flexibase

6729284

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.91	4.21	-18.05	1	9	104	393.403	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.91	3.87	-16.56	1	9	104	393.403	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.91	4.87	-25.97	1	9	104	393.403	5	↓ MOL2 SDF SMILES Flexibase

6729296

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)	1.99	5.01	-13.76	1	8	0	94	381.367	4	↓ MOL2 SDF SMILES Flexibase

6729315

Analogs

4969670
4969690
4484053

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.70	6.12	-15.17	1	8	94	391.431	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.70	5.78	-13.53	1	8	94	391.431	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.70	6.78	-22.51	1	8	94	391.431	4	↓ MOL2 SDF SMILES Flexibase

6729326

Analogs

2785928
4969682

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.79	7.03	-22.19	1	8	94	391.431	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.79	6.4	-14.97	1	8	94	391.431	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.79	5.93	-14.61	1	8	94	391.431	5	↓ MOL2 SDF SMILES Flexibase

6729338

Analogs

2783396

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)	2.55	6.11	-20.54	1	8	0	94	397.822	4	↓ MOL2 SDF SMILES Flexibase

6729349

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.60	3.28	-11.31	1	9	104	397.366	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.60	3.77	-13.83	1	9	104	397.366	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.60	3.32	-12.92	1	9	104	397.366	5	↓ MOL2 SDF SMILES Flexibase

6729361

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)	1.84	4.47	-13.97	1	8	0	94	403.32	4	↓ MOL2 SDF SMILES Flexibase

6729374

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.50	5.28	-11.89	1	8	94	395.394	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.50	5.79	-14.33	1	8	94	395.394	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.50	5.32	-13.56	1	8	94	395.394	5	↓ MOL2 SDF SMILES Flexibase

6729384

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)	3.10	5.75	-11.74	1	8	0	94	409.421	5	↓ MOL2 SDF SMILES Flexibase

6729395

Analogs

9748381
9748387
9748404
9748411

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)	2.90	5.63	-17.45	1	8	0	94	411.849	4	↓ MOL2 SDF SMILES Flexibase

6729404

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)	2.31	4.4	-16.71	1	9	0	104	407.43	5	↓ MOL2 SDF SMILES Flexibase

6729416

Analogs

4484059

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.08	7.65	-22.91	1	8	94	405.458	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.08	7.04	-15.36	1	8	94	405.458	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.08	6.58	-15.41	1	8	94	405.458	4	↓ MOL2 SDF SMILES Flexibase

6729428

Analogs

4969670
4484053

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)	3.08	6.8	-15.23	1	8	0	94	405.458	4	↓ MOL2 SDF SMILES Flexibase

6729440

Analogs

4852075

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)	3.17	6.41	-12.68	1	8	0	94	405.458	5	↓ MOL2 SDF SMILES Flexibase

6729451

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)	2.08	5.62	-14.08	1	8	0	94	391.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	4.5	-51.64	2	8	1	96	392.439	5	↓ MOL2 SDF SMILES Flexibase

6729463

Analogs

4484059

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)	2.52	7.82	-15.13	1	8	0	94	419.485	4	↓ MOL2 SDF SMILES Flexibase

21540599

Analogs

17020857
17020858

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)	5.72	6.82	-6.98	0	5	0	40	442.485	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.72	9.12	-36.12	1	5	1	42	443.493	4	↓ MOL2 SDF SMILES Flexibase

21540602

Analogs

17020857
17020858

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)	5.72	8.32	-6.84	0	5	0	40	442.485	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.72	9.97	-40.22	1	5	1	42	443.493	4	↓ MOL2 SDF SMILES Flexibase

21540605

Analogs

17020857
17020858

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)	5.72	8.29	-6.75	0	5	0	40	442.485	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.72	10	-40.28	1	5	1	42	443.493	4	↓ MOL2 SDF SMILES Flexibase

21540608

Analogs

17020857
17020858

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)	5.72	9.32	-5.98	0	5	0	40	442.485	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.72	10.41	-38.79	1	5	1	42	443.493	4	↓ MOL2 SDF SMILES Flexibase

22358279

Analogs

4845839
4845840

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)	3.81	7.85	-6.95	0	6	0	74	296.33	2	↓ MOL2 SDF SMILES Flexibase

22358282

Analogs

4845839
4845840

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)	3.81	7.6	-7.91	0	6	0	74	296.33	2	↓ MOL2 SDF SMILES Flexibase

26147911

Analogs

26147918

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)	3.38	5.35	-7.26	0	4	0	41	293.157	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.38	5.78	-37.52	1	4	1	42	294.165	2	↓ MOL2 SDF SMILES Flexibase

26147918

Analogs

26147911

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)	3.38	5.37	-7.38	0	4	0	41	293.157	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.38	5.81	-37.44	1	4	1	42	294.165	2	↓ MOL2 SDF SMILES Flexibase

26147926

Analogs

26147933

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)	2.90	5.05	-7.63	0	4	0	41	303.163	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.90	5.5	-37.97	1	4	1	42	304.171	2	↓ MOL2 SDF SMILES Flexibase

26147933

Analogs

26147926

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)	2.90	4.99	-7.64	0	4	0	41	303.163	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.90	5.42	-38.16	1	4	1	42	304.171	2	↓ MOL2 SDF SMILES Flexibase

2782677

Analogs

2783852
2785510
18162267
18162281

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.10	4.41	-15.63	1	8	94	383.795	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.10	5.41	-22.13	1	8	94	383.795	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.10	4.75	-15.26	1	8	94	383.795	4	↓ MOL2 SDF SMILES Flexibase

2782699

Analogs

2787044
18162269
18162406

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)	2.24	-1.06	-20.72	1	8	0	94	401.785	4	↓ MOL2 SDF SMILES Flexibase

2782817

Analogs

18157181

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.65	5.88	-14.68	1	10	121	455.858	7	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.65	5.92	-16.33	1	10	121	455.858	7	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.65	7.01	-23.16	1	10	121	455.858	7	↓ MOL2 SDF SMILES Flexibase

2783396

Analogs

6729338

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.55	5.09	-15.49	1	8	94	397.822	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.55	5.09	-13.53	1	8	94	397.822	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.55	6.09	-22.11	1	8	94	397.822	4	↓ MOL2 SDF SMILES Flexibase

2783450

Analogs

18154084

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)	1.77	-1.48	-19.21	1	9	0	111	405.414	5	↓ MOL2 SDF SMILES Flexibase

2783516

Analogs

9675238
9675240
18202490

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.11	6.56	-23.33	1	10	121	439.403	7	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.11	5.46	-18.32	1	10	121	439.403	7	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.11	5.42	-16.72	1	10	121	439.403	7	↓ MOL2 SDF SMILES Flexibase

2783542

Analogs

2783694
2783833
18162340

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.98	4.92	-18.49	1	11	130	451.439	8	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.98	5.33	-20.44	1	11	130	451.439	8	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.98	4.95	-20.22	1	11	130	451.439	8	↓ MOL2 SDF SMILES Flexibase

2783682

Analogs

2787209
4969659
18166062
21367298

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.87	4.91	-14.97	1	8	94	363.377	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.87	4.57	-13.41	1	8	94	363.377	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.87	5.57	-22.29	1	8	94	363.377	4	↓ MOL2 SDF SMILES Flexibase

2783694

Analogs

2783542

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.42	6.03	-15.42	1	10	121	435.44	7	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.42	6.55	-18.05	1	10	121	435.44	7	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.42	6.07	-17.31	1	10	121	435.44	7	↓ MOL2 SDF SMILES Flexibase

2783833

Analogs

2783542

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.89	6.92	-19.68	1	10	121	449.467	8	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.89	6.92	-17.69	1	10	121	449.467	8	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.89	7.92	-26.44	1	10	121	449.467	8	↓ MOL2 SDF SMILES Flexibase

2783852

Analogs

2785510
18162267
18162281
2782677

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.78	5.95	-20.43	1	8	94	418.24	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.78	4.85	-13.54	1	8	94	418.24	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.78	4.81	-11.85	1	8	94	418.24	4	↓ MOL2 SDF SMILES Flexibase

2784510

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.41	6.9	-24.73	1	10	121	493.373	7	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.41	6.29	-18.34	1	10	121	493.373	7	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.41	5.91	-19.01	1	10	121	493.373	7	↓ MOL2 SDF SMILES Flexibase

2785064

Analogs

18162299

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.11	5.94	-22.79	1	9	112	470.283	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.11	4.84	-17.41	1	9	112	470.283	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.11	4.8	-16.06	1	9	112	470.283	5	↓ MOL2 SDF SMILES Flexibase

2785116

Analogs

18162302

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.21	4.38	-13.07	1	8	94	428.246	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.21	4.42	-14.79	1	8	94	428.246	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.21	5.53	-20.3	1	8	94	428.246	4	↓ MOL2 SDF SMILES Flexibase

2785132

Analogs

18162303

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.43	3.74	-17.57	1	9	104	379.376	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.43	4.41	-23.5	1	9	104	379.376	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.43	3.44	-20.28	1	9	104	379.376	5	↓ MOL2 SDF SMILES Flexibase

2785510

Analogs

18162267
18162281
2782677
2783852

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.10	4.29	-11.7	1	8	94	383.795	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.10	4.8	-14.16	1	8	94	383.795	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.10	4.33	-13.37	1	8	94	383.795	4	↓ MOL2 SDF SMILES Flexibase

2785849

Analogs

2787327
2787464
18162319
18166052
18211302

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)	1.56	-1.39	-13.96	1	8	0	94	367.34	4	↓ MOL2 SDF SMILES Flexibase

2785887

Analogs

9674455
9674519
9674521
18166071
18166076

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.71	5.22	-12.97	1	8	94	418.24	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.71	5.25	-13.69	1	8	94	418.24	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.71	6.25	-18.52	1	8	94	418.24	4	↓ MOL2 SDF SMILES Flexibase

2785919

Analogs

9674461
18162326

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)	2.69	5.72	-16.11	1	8	0	94	418.24	4	↓ MOL2 SDF SMILES Flexibase

2785928

Analogs

4483295
4483842
4483870
4483877
4969682

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.34	5.33	-15.19	1	8	94	377.404	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.34	6.33	-21.99	1	8	94	377.404	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.34	5.68	-14.77	1	8	94	377.404	5	↓ MOL2 SDF SMILES Flexibase

2785980

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.08	6.24	-15.7	1	8	94	456.3	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.08	6.31	-13.24	1	8	94	456.3	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.08	6.44	-20.64	1	8	94	456.3	5	↓ MOL2 SDF SMILES Flexibase

2786014

Analogs

18162334

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.43	4.91	-22.33	1	8	94	349.35	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.43	3.81	-14.9	1	8	94	349.35	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.43	3.77	-12.66	1	8	94	349.35	4	↓ MOL2 SDF SMILES Flexibase

2786133

Analogs

18162340

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)	2.37	6.71	-17.75	1	10	0	121	435.44	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4108
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 = 4108 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4108&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": "4108"        

    });
</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