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

39763854

Analogs

55054755
55054757
39430259
9062933

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)	2.32	9.99	-93.5	3	4	2	38	319.493	7	↓ MOL2 SDF SMILES Flexibase

5563350

Analogs

39766591

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	0.57	-36.8	2	3	1	33	313.824	4	↓ MOL2 SDF SMILES Flexibase

62026130

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	8	-91.03	4	6	2	59	364.534	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.85	5.78	-43.09	3	6	1	58	363.526	10	↓ MOL2 SDF SMILES Flexibase

32070416

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)	2.21	4.97	-47.08	3	4	1	49	313.849	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.21	7.26	-119.08	4	4	2	51	314.857	6	↓ MOL2 SDF SMILES Flexibase

32070420

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.34	4.84	-47.64	3	4	1	49	313.849	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	7.13	-118.48	4	4	2	51	314.857	6	↓ MOL2 SDF SMILES Flexibase

32070423

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)	2.68	2.22	-53.48	4	4	1	60	313.849	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	5.02	-55.45	3	4	0	63	312.841	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	3.14	-77.24	3	4	0	63	312.841	5	↓ MOL2 SDF SMILES Flexibase

32070427

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)	2.68	3.34	-55.69	4	4	1	60	313.849	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	5.87	-49.48	3	4	0	63	312.841	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	4.26	-79.21	3	4	0	63	312.841	5	↓ MOL2 SDF SMILES Flexibase

32070443

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)	2.47	2.33	-54.33	4	4	1	60	313.849	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	4.61	-54.03	3	4	0	63	312.841	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	3.24	-70.66	3	4	0	63	312.841	4	↓ MOL2 SDF SMILES Flexibase

32070449

Analogs

32087767
32087773
32088423
32088427
36783487

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)	2.47	2.74	-52	4	4	1	60	313.849	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	3.65	-77.78	3	4	0	63	312.841	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	5.19	-52.77	3	4	0	63	312.841	4	↓ MOL2 SDF SMILES Flexibase

32070457

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)	2.53	2.92	-53.22	4	4	1	60	313.849	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	3.83	-76.74	3	4	0	63	312.841	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	6.24	-50.79	3	4	0	63	312.841	4	↓ MOL2 SDF SMILES Flexibase

32070464

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)	2.53	3.28	-53.95	4	4	1	60	313.849	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	5.91	-50.54	3	4	0	63	312.841	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	4.2	-77.41	3	4	0	63	312.841	4	↓ MOL2 SDF SMILES Flexibase

32070492

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)	2.52	2.48	-52.56	4	4	1	60	313.849	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	5.24	-55.26	3	4	0	63	312.841	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	3.39	-76.96	3	4	0	63	312.841	5	↓ MOL2 SDF SMILES Flexibase

32070496

Analogs

32087763
32087767
32087773
32087777
32087779

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	3.54	-55.51	4	4	1	60	313.849	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	6.13	-50.13	3	4	0	63	312.841	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	4.46	-79.59	3	4	0	63	312.841	5	↓ MOL2 SDF SMILES Flexibase

32070500

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)	2.43	3.25	-54.01	4	4	1	60	313.849	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	4.62	-82.79	3	4	0	63	312.841	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	6.07	-52.85	3	4	0	63	312.841	5	↓ MOL2 SDF SMILES Flexibase

32070504

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)	2.43	3.54	-52.8	4	4	1	60	313.849	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	6.33	-52.81	3	4	0	63	312.841	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	4.63	-82.69	3	4	0	63	312.841	5	↓ MOL2 SDF SMILES Flexibase

32070566

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)	2.18	4.35	-42.81	3	3	1	40	314.247	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	6.65	-106.8	4	3	2	41	315.255	4	↓ MOL2 SDF SMILES Flexibase

32070569

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)	2.18	4.14	-44.45	3	3	1	40	314.247	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	6.44	-113.84	4	3	2	41	315.255	4	↓ MOL2 SDF SMILES Flexibase

32070571

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)	2.43	6.29	-119.32	4	3	2	41	315.255	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	4.45	-45.65	3	3	1	40	314.247	4	↓ MOL2 SDF SMILES Flexibase

32070575

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)	2.43	6.31	-119.26	4	3	2	41	315.255	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	4.48	-45.59	3	3	1	40	314.247	4	↓ MOL2 SDF SMILES Flexibase

32070590

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	3.59	-44.53	4	3	1	51	314.247	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	5.36	-28.86	3	3	0	54	313.239	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	5.47	-86.63	4	3	1	55	314.247	3	↓ MOL2 SDF SMILES Flexibase

32070592

Analogs

32087916
32087920
32087926

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	2.74	-47.39	4	3	1	51	314.247	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	5.37	-28.92	3	3	0	54	313.239	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	5.46	-87.06	4	3	1	55	314.247	3	↓ MOL2 SDF SMILES Flexibase

32070593

Analogs

32087902
32087906
32087912
36792420
36792421

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	2.85	-47.44	4	3	1	51	314.247	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	5.02	-28.96	3	3	0	54	313.239	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	5.1	-83.95	4	3	1	55	314.247	3	↓ MOL2 SDF SMILES Flexibase

32070595

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)	2.69	2.94	-49.18	4	3	1	51	314.247	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	5.2	-28.43	3	3	0	54	313.239	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	5.29	-83.82	4	3	1	55	314.247	3	↓ MOL2 SDF SMILES Flexibase

32070608

Analogs

32087963
32087966
32087971
37105848
37105849

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)	2.40	2.74	-45.51	4	3	1	51	314.247	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	5.32	-46.96	3	3	0	54	313.239	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	3.51	-60.84	3	3	0	54	313.239	3	↓ MOL2 SDF SMILES Flexibase

32070612

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)	2.40	2.51	-49.45	4	3	1	51	314.247	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	5.32	-46.79	3	3	0	54	313.239	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	3.26	-71.18	3	3	0	54	313.239	3	↓ MOL2 SDF SMILES Flexibase

32070613

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	2.28	-49	4	3	1	51	314.247	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	4.4	-48.32	3	3	0	54	313.239	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	3.04	-70.67	3	3	0	54	313.239	3	↓ MOL2 SDF SMILES Flexibase

32070617

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	2.78	-49.05	4	3	1	51	314.247	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	5.22	-44.75	3	3	0	54	313.239	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	3.54	-71.67	3	3	0	54	313.239	3	↓ MOL2 SDF SMILES Flexibase

32070619

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)	2.40	2.48	-49.1	4	3	1	51	314.247	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	3.43	-74.86	3	3	0	54	313.239	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	5.38	-47.12	3	3	0	54	313.239	3	↓ MOL2 SDF SMILES Flexibase

32070622

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)	2.40	2.48	-50.29	4	3	1	51	314.247	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	3.66	-76	3	3	0	54	313.239	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	5.13	-47.66	3	3	0	54	313.239	3	↓ MOL2 SDF SMILES Flexibase

32071418

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)	1.31	1.13	-44.17	4	4	1	60	316.219	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.31	4.12	-28.52	3	4	0	63	315.211	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.31	3.85	-118.55	5	4	2	62	317.227	3	↓ MOL2 SDF SMILES Flexibase

44830374

Analogs

20433163

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.90	6.32	-52.31	4	4	1	60	306.455	5	↓ MOL2 SDF SMILES Flexibase

44830377

Analogs

20433163

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.90	6.32	-52.31	4	4	1	60	306.455	5	↓ MOL2 SDF SMILES Flexibase

34560648

Analogs

26160583
26160590

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)	3.59	8.79	-7.3	0	4	0	47	341.86	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	10.43	-34.21	1	4	1	48	342.868	6	↓ MOL2 SDF SMILES Flexibase

34560649

Analogs

26160583
26160590

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)	3.59	8.77	-7.3	0	4	0	47	341.86	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.59	10.41	-34.53	1	4	1	48	342.868	6	↓ MOL2 SDF SMILES Flexibase

34560650

Analogs

8699008
8699009
26160590

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)	3.13	7.86	-5.12	0	3	0	30	299.823	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.13	9.47	-34.37	1	3	1	31	300.831	4	↓ MOL2 SDF SMILES Flexibase

34560651

Analogs

8699008
8699009
26160590

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)	3.13	7.65	-4.83	0	3	0	30	299.823	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.13	9.51	-34.07	1	3	1	31	300.831	4	↓ MOL2 SDF SMILES Flexibase

34560652

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)	3.07	8.2	-8.97	0	4	0	47	325.405	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.07	10.05	-36.59	1	4	1	48	326.413	6	↓ MOL2 SDF SMILES Flexibase

34560653

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)	3.07	8.13	-9.22	0	4	0	47	325.405	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.07	10.03	-37.1	1	4	1	48	326.413	6	↓ MOL2 SDF SMILES Flexibase

34560654

Analogs

8699014
8699015

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)	2.61	7.46	-5.66	0	3	0	30	283.368	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.61	9.1	-35.41	1	3	1	31	284.376	4	↓ MOL2 SDF SMILES Flexibase

34560655

Analogs

8699014
8699015

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)	2.61	7.28	-5.45	0	3	0	30	283.368	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.61	9.13	-35.2	1	3	1	31	284.376	4	↓ MOL2 SDF SMILES Flexibase

34560673

Analogs

8699014
8699015

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)	0.93	4.03	-7.67	1	4	0	50	267.3	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.93	5.66	-33.98	2	4	1	51	268.308	4	↓ MOL2 SDF SMILES Flexibase

34560674

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)	0.93	3.85	-6.79	1	4	0	50	267.3	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.93	5.69	-33.23	2	4	1	51	268.308	4	↓ MOL2 SDF SMILES Flexibase

50905971

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)	4.03	10.26	-57.95	1	4	0	54	291.391	6	↓ MOL2 SDF SMILES Flexibase

50905979

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)	3.50	9.06	-45.59	3	5	1	76	278.376	5	↓ MOL2 SDF SMILES Flexibase

50905981

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)	3.50	9.08	-48.11	3	5	1	76	278.376	5	↓ MOL2 SDF SMILES Flexibase

50906004

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)	3.88	10.03	-45.72	2	5	1	62	292.403	6	↓ MOL2 SDF SMILES Flexibase

50906005

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)	3.88	10.06	-46.75	2	5	1	62	292.403	6	↓ MOL2 SDF SMILES Flexibase

50906577

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)	3.99	8.93	-33.28	3	2	1	30	247.406	4	↓ MOL2 SDF SMILES Flexibase

50906633

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)	3.99	8.93	-33.71	3	2	1	30	247.406	4	↓ MOL2 SDF SMILES Flexibase

35622887

Analogs

12647736
12647739

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)	2.18	10.49	-34.65	1	5	0	71	291.347	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1599
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 = 1599 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1599&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": "1599"        

    });
</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