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

53603884

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	5.84	-42.85	1	5	1	37	338.394	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	3.56	-10.72	0	5	0	36	337.386	8	↓ MOL2 SDF SMILES Flexibase

57917832

Analogs

26514987
26514989
26515153
26515154

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)	0.89	3.04	-11.18	0	4	0	27	275.343	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.89	5.19	-35.1	1	4	1	28	276.351	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.89	5.23	-39.23	1	4	1	28	276.351	4	↓ MOL2 SDF SMILES Flexibase

57917836

Analogs

26514987
26514989
26515153
26515154

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)	0.89	2.82	-11.12	0	4	0	27	275.343	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.89	5.18	-33.76	1	4	1	28	276.351	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.89	4.97	-37.28	1	4	1	28	276.351	4	↓ MOL2 SDF SMILES Flexibase

62915849

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)	-1.02	2.62	-78.36	2	6	0	80	255.318	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.02	1.26	-52.39	1	6	-1	76	254.31	3	↓ MOL2 SDF SMILES Flexibase

62915851

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)	-1.02	2.7	-77.27	2	6	0	80	255.318	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.02	1.33	-55.63	1	6	-1	76	254.31	3	↓ MOL2 SDF SMILES Flexibase

62917549

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)	-0.68	3.28	-73.81	2	6	0	80	269.345	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.68	1.92	-47.16	1	6	-1	76	268.337	4	↓ MOL2 SDF SMILES Flexibase

62917552

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)	-0.68	3.19	-76.28	2	6	0	80	269.345	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.68	1.83	-54.84	1	6	-1	76	268.337	4	↓ MOL2 SDF SMILES Flexibase

62918766

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)	-0.12	4.05	-74.1	2	6	0	80	283.372	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.12	2.68	-47.45	1	6	-1	76	282.364	5	↓ MOL2 SDF SMILES Flexibase

62918769

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)	-0.12	3.94	-76.55	2	6	0	80	283.372	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.12	2.58	-55.24	1	6	-1	76	282.364	5	↓ MOL2 SDF SMILES Flexibase

62972345

Analogs

45659811
45659814

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)	-0.86	2.81	-85.6	3	5	2	45	242.367	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.86	1.44	-42.27	2	5	1	40	241.359	3	↓ MOL2 SDF SMILES Flexibase

62972346

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)	-0.86	2.81	-85.8	3	5	2	45	242.367	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.86	1.44	-42.28	2	5	1	40	241.359	3	↓ MOL2 SDF SMILES Flexibase

62972739

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)	-0.11	3.86	-84.17	3	5	2	45	270.421	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.11	2.49	-40.19	2	5	1	40	269.413	5	↓ MOL2 SDF SMILES Flexibase

62972740

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)	-0.11	3.84	-84.25	3	5	2	45	270.421	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.11	2.48	-40.1	2	5	1	40	269.413	5	↓ MOL2 SDF SMILES Flexibase

69658375

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)	0.68	4.79	-34.47	1	5	1	37	284.424	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.68	2.56	-8.86	0	5	0	36	283.416	6	↓ MOL2 SDF SMILES Flexibase

69658378

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)	0.68	5.09	-36.25	1	5	1	37	284.424	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.68	2.8	-9.22	0	5	0	36	283.416	6	↓ MOL2 SDF SMILES Flexibase

65497324

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)	1.78	5.31	-12.01	0	6	0	53	325.453	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.78	7.23	-40.25	1	6	1	54	326.461	8	↓ MOL2 SDF SMILES Flexibase

65497329

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)	1.78	5.27	-12.03	0	6	0	53	325.453	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.78	7.22	-40.07	1	6	1	54	326.461	8	↓ MOL2 SDF SMILES Flexibase

65498102

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)	0.56	3.92	-12.4	0	6	0	53	297.399	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.56	6.11	-40.49	1	6	1	54	298.407	6	↓ MOL2 SDF SMILES Flexibase

69701322

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)	1.21	6.12	-34.62	1	5	1	37	298.451	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	3.95	-9.78	0	5	0	36	297.443	7	↓ MOL2 SDF SMILES Flexibase

69701323

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)	1.21	5.82	-32.8	1	5	1	37	298.451	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	3.57	-8.74	0	5	0	36	297.443	7	↓ MOL2 SDF SMILES Flexibase

69701349

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)	1.54	6.42	-35.45	1	5	1	37	312.478	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	4.24	-10.16	0	5	0	36	311.47	7	↓ MOL2 SDF SMILES Flexibase

69701352

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)	1.54	5.89	-32	1	5	1	37	312.478	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	3.64	-8.61	0	5	0	36	311.47	7	↓ MOL2 SDF SMILES Flexibase

69769953

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)	1.01	5.35	-32.7	1	5	1	37	298.451	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	3.13	-8.88	0	5	0	36	297.443	6	↓ MOL2 SDF SMILES Flexibase

69807851

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)	0.30	4.14	-36.04	1	5	1	37	270.397	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.30	1.8	-9.53	0	5	0	36	269.389	5	↓ MOL2 SDF SMILES Flexibase

69807852

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)	0.30	3.87	-34.62	1	5	1	37	270.397	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.30	1.53	-9.13	0	5	0	36	269.389	5	↓ MOL2 SDF SMILES Flexibase

69840486

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	5.46	-35.21	1	5	1	37	298.451	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	3.27	-10.14	0	5	0	36	297.443	6	↓ MOL2 SDF SMILES Flexibase

69840488

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	4.92	-31.96	1	5	1	37	298.451	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	2.67	-8.75	0	5	0	36	297.443	6	↓ MOL2 SDF SMILES Flexibase

69842170

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)	0.68	5.18	-32.84	1	5	1	37	284.424	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.68	2.96	-8.92	0	5	0	36	283.416	6	↓ MOL2 SDF SMILES Flexibase

69842207

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)	0.84	5.14	-34.47	1	5	1	37	284.424	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	2.97	-9.87	0	5	0	36	283.416	6	↓ MOL2 SDF SMILES Flexibase

69842209

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)	0.84	4.85	-32.81	1	5	1	37	284.424	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.84	2.6	-8.83	0	5	0	36	283.416	6	↓ MOL2 SDF SMILES Flexibase

69972480

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)	-0.94	2.87	-41.35	2	7	1	66	313.422	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.94	0.52	-17.84	1	7	0	65	312.414	6	↓ MOL2 SDF SMILES Flexibase

69972483

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)	-0.94	3.16	-41.46	2	7	1	66	313.422	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.94	0.84	-17.86	1	7	0	65	312.414	6	↓ MOL2 SDF SMILES Flexibase

69976774

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)	0.63	4.88	-35.16	1	5	1	37	284.424	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.63	2.76	-10.42	0	5	0	36	283.416	5	↓ MOL2 SDF SMILES Flexibase

69976778

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)	0.63	4.3	-32.08	1	5	1	37	284.424	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.63	2.12	-8.93	0	5	0	36	283.416	5	↓ MOL2 SDF SMILES Flexibase

37826761

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)	-1.51	0.82	-46.54	3	6	1	69	255.342	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.51	-0.54	-16.95	2	6	0	65	254.334	3	↓ MOL2 SDF SMILES Flexibase

37826762

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)	-1.51	1.1	-48.29	3	6	1	69	255.342	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.51	-0.27	-17.07	2	6	0	65	254.334	3	↓ MOL2 SDF SMILES Flexibase

42434886

Analogs

42434887
44651479

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)	-1.25	-0.8	-41.83	3	5	1	60	228.316	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.25	-2.17	-8.43	2	5	0	56	227.308	3	↓ MOL2 SDF SMILES Flexibase

42434887

Analogs

44651479
42434886

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)	-1.25	-0.8	-41.59	3	5	1	60	228.316	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.25	-2.17	-8.56	2	5	0	56	227.308	3	↓ MOL2 SDF SMILES Flexibase

42435067

Analogs

42435068
42435069
42435070

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)	-0.92	-0.4	-42.8	3	5	1	60	242.343	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.92	-1.77	-8.88	2	5	0	56	241.335	3	↓ MOL2 SDF SMILES Flexibase

42435068

Analogs

42435069
42435070
42435067

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)	-0.92	-0.79	-40.87	3	5	1	60	242.343	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.92	-2.14	-8.15	2	5	0	56	241.335	3	↓ MOL2 SDF SMILES Flexibase

42435069

Analogs

42435070
42435067
42435068

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)	-0.92	-0.73	-41.45	3	5	1	60	242.343	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.92	-2.07	-8.43	2	5	0	56	241.335	3	↓ MOL2 SDF SMILES Flexibase

42435070

Analogs

42435067
42435068
42435069

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)	-0.92	-0.49	-42.84	3	5	1	60	242.343	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.92	-1.83	-8.87	2	5	0	56	241.335	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 56204
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 = 56204 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=56204&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": "56204"        

    });
</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