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

7450952

Analogs

27895698
36390342

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)	0.68	-2.16	-56.43	3	7	1	82	333.412	6	↓ MOL2 SDF SMILES Flexibase

7450985

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)	0.53	-4.24	-61.79	4	7	1	91	305.358	5	↓ MOL2 SDF SMILES Flexibase

16585581

Analogs

16585582

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)	1.33	4.07	-46.2	3	5	1	63	294.4	4	↓ MOL2 SDF SMILES Flexibase

16585582

Analogs

16585581

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)	1.33	4.31	-47.4	3	5	1	63	294.4	4	↓ MOL2 SDF SMILES Flexibase

16585617

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)	1.15	4.6	-52.56	3	6	1	86	305.383	5	↓ MOL2 SDF SMILES Flexibase

16585699

Analogs

7682788

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	4.64	-55.7	3	5	1	63	262.333	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.85	2.44	-17.1	2	5	0	61	261.325	3	↓ MOL2 SDF SMILES Flexibase

16585705

Analogs

15479809

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)	1.09	3.26	-54.6	3	6	1	66	277.348	4	↓ MOL2 SDF SMILES Flexibase

16585717

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	4.65	-49.96	3	5	1	63	336.721	4	↓ MOL2 SDF SMILES Flexibase

16585737

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)	1.55	4.33	-57.62	3	8	1	108	313.721	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	2.13	-14.33	2	8	0	107	312.713	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.36	1.44	-41.7	1	8	-1	114	311.705	4	↓ MOL2 SDF SMILES Flexibase

16585745

Analogs

21884022
47629397
48442518
7844306

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)	1.02	1.46	-57.49	3	7	1	81	294.331	5	↓ MOL2 SDF SMILES Flexibase

16585782

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)	1.29	4.27	-63.74	3	8	1	108	293.303	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.29	2.07	-18.62	2	8	0	107	292.295	4	↓ MOL2 SDF SMILES Flexibase

66224811

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)	1.82	5.03	-20.27	2	7	0	88	367.833	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	6.28	-55.09	3	7	1	89	368.841	8	↓ MOL2 SDF SMILES Flexibase

66224812

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)	1.82	5.17	-20.06	2	7	0	88	367.833	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	6.31	-53.12	3	7	1	89	368.841	8	↓ MOL2 SDF SMILES Flexibase

66224813

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)	1.43	6.81	-18.02	1	7	0	79	361.442	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.43	7.96	-52.64	2	7	1	80	362.45	9	↓ MOL2 SDF SMILES Flexibase

66224814

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)	1.43	7.14	-18.21	1	7	0	79	361.442	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.43	8.25	-50.95	2	7	1	80	362.45	9	↓ MOL2 SDF SMILES Flexibase

66224821

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)	1.60	5.14	-18.51	2	7	0	88	347.415	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.60	6.43	-52.16	3	7	1	89	348.423	8	↓ MOL2 SDF SMILES Flexibase

66224822

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)	1.60	5.32	-18.35	2	7	0	88	347.415	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.60	6.46	-51.98	3	7	1	89	348.423	8	↓ MOL2 SDF SMILES Flexibase

66224823

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	4.47	-18.42	2	7	0	88	333.388	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.17	5.76	-52.29	3	7	1	89	334.396	8	↓ MOL2 SDF SMILES Flexibase

66224824

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	4.65	-18.25	2	7	0	88	333.388	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.17	5.78	-52	3	7	1	89	334.396	8	↓ MOL2 SDF SMILES Flexibase

66224825

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)	1.80	5.14	-15.7	2	7	0	88	367.833	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.80	6.42	-49.44	3	7	1	89	368.841	8	↓ MOL2 SDF SMILES Flexibase

66224826

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)	1.80	5.28	-15.78	2	7	0	88	367.833	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.80	6.43	-49.19	3	7	1	89	368.841	8	↓ MOL2 SDF SMILES Flexibase

66224827

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)	1.85	4.99	-18.55	2	7	0	88	367.833	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.85	6.28	-55.05	3	7	1	89	368.841	8	↓ MOL2 SDF SMILES Flexibase

66224828

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)	1.85	5.17	-18.29	2	7	0	88	367.833	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.85	6.31	-54.78	3	7	1	89	368.841	8	↓ MOL2 SDF SMILES Flexibase

66224829

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)	2.00	5.68	-18.56	2	7	0	88	361.442	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	6.97	-52.07	3	7	1	89	362.45	8	↓ MOL2 SDF SMILES Flexibase

66224830

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)	2.00	5.86	-18.4	2	7	0	88	361.442	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	7.01	-51.91	3	7	1	89	362.45	8	↓ MOL2 SDF SMILES Flexibase

66224831

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)	2.00	6.04	-18.38	2	7	0	88	361.442	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	7.32	-52.4	3	7	1	89	362.45	8	↓ MOL2 SDF SMILES Flexibase

66224832

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)	2.00	6.04	-18.27	2	7	0	88	361.442	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	7.32	-52.58	3	7	1	89	362.45	8	↓ MOL2 SDF SMILES Flexibase

66224839

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)	1.34	4.54	-19.23	2	7	0	88	351.378	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.34	5.83	-56.01	3	7	1	89	352.386	8	↓ MOL2 SDF SMILES Flexibase

66224840

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)	1.34	4.72	-18.95	2	7	0	88	351.378	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.34	5.86	-55.75	3	7	1	89	352.386	8	↓ MOL2 SDF SMILES Flexibase

66224845

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)	1.23	3.76	-19.49	2	8	0	97	363.414	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.23	5.05	-54.46	3	8	1	98	364.422	9	↓ MOL2 SDF SMILES Flexibase

66224846

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)	1.23	3.94	-19.15	2	8	0	97	363.414	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.23	5.09	-54.58	3	8	1	98	364.422	9	↓ MOL2 SDF SMILES Flexibase

66224847

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	6.8	-17.47	2	7	0	88	375.469	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	8.03	-52.58	3	7	1	89	376.477	8	↓ MOL2 SDF SMILES Flexibase

66224848

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	6.72	-17.77	2	7	0	88	375.469	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	8.06	-53.11	3	7	1	89	376.477	8	↓ MOL2 SDF SMILES Flexibase

66224855

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)	2.00	5.81	-18.4	2	7	0	88	361.442	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	7.1	-52.2	3	7	1	89	362.45	8	↓ MOL2 SDF SMILES Flexibase

66224856

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)	2.00	5.99	-18.25	2	7	0	88	361.442	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	7.14	-51.97	3	7	1	89	362.45	8	↓ MOL2 SDF SMILES Flexibase

66224857

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)	2.00	6.04	-18.42	2	7	0	88	361.442	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	7.32	-52.39	3	7	1	89	362.45	8	↓ MOL2 SDF SMILES Flexibase

66224858

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)	2.00	6.04	-18.3	2	7	0	88	361.442	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	7.32	-52.65	3	7	1	89	362.45	8	↓ MOL2 SDF SMILES Flexibase

66224865

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)	1.62	5.14	-18.45	2	7	0	88	347.415	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.62	6.43	-52.18	3	7	1	89	348.423	8	↓ MOL2 SDF SMILES Flexibase

66224866

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)	1.62	5.32	-18.3	2	7	0	88	347.415	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.62	6.46	-51.99	3	7	1	89	348.423	8	↓ MOL2 SDF SMILES Flexibase

66224883

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	3.81	-22	2	8	0	97	363.414	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.20	5.06	-54.75	3	8	1	98	364.422	9	↓ MOL2 SDF SMILES Flexibase

66224884

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	3.95	-21.77	2	8	0	97	363.414	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.20	5.08	-52.9	3	8	1	98	364.422	9	↓ MOL2 SDF SMILES Flexibase

66224907

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)	1.97	5.93	-18.54	2	7	0	88	361.442	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	7.21	-52.63	3	7	1	89	362.45	8	↓ MOL2 SDF SMILES Flexibase

66224908

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)	1.97	5.93	-18.46	2	7	0	88	361.442	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	7.21	-52.77	3	7	1	89	362.45	8	↓ MOL2 SDF SMILES Flexibase

66224911

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)	1.05	6.14	-18.89	1	7	0	79	347.415	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.05	7.47	-51.77	2	7	1	80	348.423	8	↓ MOL2 SDF SMILES Flexibase

66224912

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)	1.05	6.35	-18.82	1	7	0	79	347.415	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.05	7.48	-51.47	2	7	1	80	348.423	8	↓ MOL2 SDF SMILES Flexibase

66224917

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	3.94	-17.34	2	8	0	97	363.414	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.18	5.23	-49.58	3	8	1	98	364.422	9	↓ MOL2 SDF SMILES Flexibase

66224918

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	4.05	-17.44	2	8	0	97	363.414	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.18	5.19	-49.23	3	8	1	98	364.422	9	↓ MOL2 SDF SMILES Flexibase

66224929

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)	1.29	4.62	-16.17	2	7	0	88	351.378	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.29	5.92	-50.02	3	7	1	89	352.386	8	↓ MOL2 SDF SMILES Flexibase

66224930

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)	1.29	4.76	-16.19	2	7	0	88	351.378	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.29	5.9	-49.74	3	7	1	89	352.386	8	↓ MOL2 SDF SMILES Flexibase

66224931

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)	1.04	6.14	-17.4	2	7	0	88	361.442	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.04	7.37	-52.64	3	7	1	89	362.45	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 5489
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 = 5489 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=5489&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": "5489"        

    });
</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