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

20130164

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)	4.12	8.23	-13.36	2	7	0	119	445.567	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.12	8.09	-51.49	3	7	1	121	446.575	7	↓ MOL2 SDF SMILES Flexibase

20130166

Analogs

19851615
19851618

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)	4.12	8.57	-10.53	2	7	0	119	445.567	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.12	8.39	-53.29	3	7	1	121	446.575	7	↓ MOL2 SDF SMILES Flexibase

20130170

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)	4.12	8.32	-10.37	2	7	0	119	445.567	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.12	8.14	-53.04	3	7	1	121	446.575	7	↓ MOL2 SDF SMILES Flexibase

20130173

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)	4.12	7.97	-13.39	2	7	0	119	445.567	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.12	7.83	-51.46	3	7	1	121	446.575	7	↓ MOL2 SDF SMILES Flexibase

35895422

Analogs

44616

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	5.71	-9.95	2	5	0	101	349.825	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.04	5.51	-46.37	3	5	1	102	350.833	1	↓ MOL2 SDF SMILES Flexibase

35895452

Analogs

4730480
13513002
13513005

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)	2.65	6.06	-6.34	2	5	0	101	394.276	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.65	5.87	-42.59	3	5	1	102	395.284	1	↓ MOL2 SDF SMILES Flexibase

35896878

Analogs

8934193
15221762
33360335

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.55	9.9	-7.78	2	5	0	101	460.368	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.55	12.17	-47.83	3	5	1	102	461.376	3	↓ MOL2 SDF SMILES Flexibase

35896893

Analogs

35896895
1301511
4427012

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	7.69	-7.59	2	5	0	101	422.33	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.03	7.53	-46.92	3	5	1	102	423.338	3	↓ MOL2 SDF SMILES Flexibase

35896895

Analogs

1301511
4427012

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	7.38	-10.55	2	5	0	101	422.33	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.03	7.17	-42.71	3	5	1	102	423.338	3	↓ MOL2 SDF SMILES Flexibase

35896923

Analogs

5690491
4312498

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.62	7.73	-7.18	2	5	0	101	411.431	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.62	7.53	-43.39	3	5	1	102	412.439	4	↓ MOL2 SDF SMILES Flexibase

35896982

Analogs

35898219
4457880

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)	1.48	4.34	-8.54	2	5	0	101	321.409	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.48	6.77	-49.75	3	5	1	102	322.417	1	↓ MOL2 SDF SMILES Flexibase

20000113

Analogs

33781328
660224
19852137
19852143

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)	2.53	6.16	-12.2	2	7	0	127	373.416	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.53	5.98	-53.8	3	7	1	129	374.424	3	↓ MOL2 SDF SMILES Flexibase

20000166

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	2.72	8.04	-11.66	2	8	0	136	417.469	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.72	7.88	-53.24	3	8	1	138	418.477	5	↓ MOL2 SDF SMILES Flexibase

20000203

Analogs

4813380

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)	0.74	2.65	-22.08	4	9	0	162	418.457	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.74	2.48	-63.21	5	9	1	164	419.465	5	↓ MOL2 SDF SMILES Flexibase

20000208

Analogs

4813380

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)	0.74	2.35	-23.52	4	9	0	162	418.457	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.74	2.17	-66.4	5	9	1	164	419.465	5	↓ MOL2 SDF SMILES Flexibase

20000219

Analogs

19851767
19851769

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)	3.12	7.19	-10.94	2	7	0	119	417.513	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.12	7.02	-53.4	3	7	1	121	418.521	5	↓ MOL2 SDF SMILES Flexibase

20000223

Analogs

19851767
19851769

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)	3.12	7.2	-10.67	2	7	0	119	417.513	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.12	7.01	-53.31	3	7	1	121	418.521	5	↓ MOL2 SDF SMILES Flexibase

20000227

Analogs

19851767

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)	3.12	6.88	-13.1	2	7	0	119	417.513	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.12	6.71	-54.42	3	7	1	121	418.521	5	↓ MOL2 SDF SMILES Flexibase

20000233

Analogs

4311770

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)	3.06	7.66	-8.16	2	6	0	110	395.466	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	7.5	-44.99	3	6	1	111	396.474	2	↓ MOL2 SDF SMILES Flexibase

20000301

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)	2.63	8.82	-16.11	2	8	0	136	445.523	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.63	8.65	-62.16	3	8	1	138	446.531	6	↓ MOL2 SDF SMILES Flexibase

20000321

Analogs

658967
1258093

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)	3.16	6.35	-8.56	2	6	0	110	373.46	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.16	6.18	-50.11	3	6	1	111	374.468	3	↓ MOL2 SDF SMILES Flexibase

20000395

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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)	3.73	8.75	-11.27	2	7	0	127	401.47	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.73	8.58	-54.76	3	7	1	129	402.478	4	↓ MOL2 SDF SMILES Flexibase

20000604

Analogs

19851873
19851876

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)	2.89	6.13	-13.18	2	7	0	119	403.486	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.89	5.98	-54.2	3	7	1	121	404.494	5	↓ MOL2 SDF SMILES Flexibase

20000608

Analogs

19851873
19851876

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)	2.89	6.45	-10.62	2	7	0	119	403.486	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.89	6.27	-53.25	3	7	1	121	404.494	5	↓ MOL2 SDF SMILES Flexibase

20000612

Analogs

19851873
19851915

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)	2.89	6.16	-13.2	2	7	0	119	403.486	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.89	5.99	-54.29	3	7	1	121	404.494	5	↓ MOL2 SDF SMILES Flexibase

20000616

Analogs

19851876
19851915

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)	3.26	6.96	-13.06	2	7	0	119	417.513	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.26	6.79	-53.95	3	7	1	121	418.521	6	↓ MOL2 SDF SMILES Flexibase

20000619

Analogs

19851873
19851876

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)	3.26	7.28	-10.51	2	7	0	119	417.513	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.26	7.1	-53.26	3	7	1	121	418.521	6	↓ MOL2 SDF SMILES Flexibase

20000623

Analogs

19851873
19851876

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)	3.26	6.69	-12.93	2	7	0	119	417.513	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.26	6.52	-54.14	3	7	1	121	418.521	6	↓ MOL2 SDF SMILES Flexibase

20000627

Analogs

1306182
1306184

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	7.77	-13.09	2	7	0	119	431.54	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.63	7.62	-52.02	3	7	1	121	432.548	6	↓ MOL2 SDF SMILES Flexibase

20000706

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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	5.44	-10.68	2	7	0	127	325.372	3	↓ MOL2 SDF SMILES Flexibase

20000710

Analogs

39325180
39325182
39325184
39325186
6265583

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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	5.43	-10.68	2	7	0	127	325.372	3	↓ MOL2 SDF SMILES Flexibase

20000714

Analogs

39325180
39325182
39325184
39325186
6265583

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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	5.4	-11.03	2	7	0	127	325.372	3	↓ MOL2 SDF SMILES Flexibase

20000740

Analogs

34944386
34944388
39325165
39325167

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	8.75	-8.87	2	5	0	101	357.461	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	10.11	-51.07	3	5	1	102	358.469	4	↓ MOL2 SDF SMILES Flexibase

20000746

Analogs

34944386
34944388
39325165
39325167

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	7.73	-9.5	2	5	0	101	357.461	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	10.07	-57.7	3	5	1	102	358.469	4	↓ MOL2 SDF SMILES Flexibase

20000750

Analogs

34944386
34944388
39325165
39325167

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	9.1	-9.53	2	5	0	101	357.461	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	10.4	-51.95	3	5	1	102	358.469	4	↓ MOL2 SDF SMILES Flexibase

20000793

Analogs

34954798
34954799
34954800
34954801
39325136

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)	0.40	4.26	-12.23	2	6	0	118	281.319	0	↓ MOL2 SDF SMILES Flexibase

20000797

Analogs

34954798
34954799
34954800
34954801
39325136

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)	0.40	4.22	-11.41	2	6	0	118	281.319	0	↓ MOL2 SDF SMILES Flexibase

20000801

Analogs

34954798
34954799
34954800
34954801
39325136

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)	0.40	4.23	-11.34	2	6	0	118	281.319	0	↓ MOL2 SDF SMILES Flexibase

20000805

Analogs

34954798
34954799
34954800
34954801
39325136

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)	0.40	4.23	-12.23	2	6	0	118	281.319	0	↓ MOL2 SDF SMILES Flexibase

20000811

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)	0.90	4.62	-11.18	2	6	0	118	295.346	1	↓ MOL2 SDF SMILES Flexibase

20000820

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)	1.90	4.84	-11.65	2	6	0	118	309.373	1	↓ MOL2 SDF SMILES Flexibase

20000824

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)	1.90	4.52	-11.4	2	6	0	118	309.373	1	↓ MOL2 SDF SMILES Flexibase

20000831

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)	1.46	5.86	-11.76	2	6	0	118	309.373	2	↓ MOL2 SDF SMILES Flexibase

20000834

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)	1.46	5.37	-11.09	2	6	0	118	309.373	2	↓ MOL2 SDF SMILES Flexibase

20000838

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)	1.46	5.39	-16.84	2	6	0	118	309.373	2	↓ MOL2 SDF SMILES Flexibase

20000842

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)	1.46	5.71	-11.66	2	6	0	118	309.373	2	↓ MOL2 SDF SMILES Flexibase

20000864

Analogs

34954806
6263029
4103608

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)	2.99	7.05	-8.57	2	5	0	101	343.434	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.99	9.47	-56.05	3	5	1	102	344.442	3	↓ MOL2 SDF SMILES Flexibase

1789976

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	7.9	-16.62	2	8	0	136	431.496	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	7.72	-62.42	3	8	1	138	432.504	5	↓ MOL2 SDF SMILES Flexibase

1789978

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	7.52	-14.42	2	8	0	136	431.496	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	7.38	-57.6	3	8	1	138	432.504	5	↓ MOL2 SDF SMILES Flexibase

1789979

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	7.51	-14.38	2	8	0	136	431.496	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	7.37	-57.4	3	8	1	138	432.504	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 13484
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 = 13484 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=13484&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": "13484"        

    });
</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