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

41544576

Analogs

41544579
41544637
41544640
41544717
41544720

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)	2.70	9.18	-66.89	1	7	0	83	420.465	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	8.43	-48.52	2	7	1	81	421.473	6	↓ MOL2 SDF SMILES Flexibase

41544579

Analogs

41544637
41544640
41544717
41544720
41544576

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)	2.70	9.61	-70.74	1	7	0	83	420.465	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	8.86	-53.56	2	7	1	81	421.473	6	↓ MOL2 SDF SMILES Flexibase

41544582

Analogs

41544585
41544813
41544816
33515383
33515384

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)	2.82	8.76	-63.7	1	7	0	83	438.455	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.82	8	-44.09	2	7	1	81	439.463	6	↓ MOL2 SDF SMILES Flexibase

41544585

Analogs

41544813
41544816
41544582
33515383

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)	2.82	9.78	-67.92	1	7	0	83	438.455	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.82	9.03	-51.64	2	7	1	81	439.463	6	↓ MOL2 SDF SMILES Flexibase

41544588

Analogs

41544591
41544819
19880099

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)	2.84	9.26	-69.52	1	7	0	83	438.455	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	8.5	-51.74	2	7	1	81	439.463	6	↓ MOL2 SDF SMILES Flexibase

41544591

Analogs

41544819
41544822
19880099

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)	2.84	9.69	-74.01	1	7	0	83	438.455	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	8.94	-57.62	2	7	1	81	439.463	6	↓ MOL2 SDF SMILES Flexibase

41544594

Analogs

41544597
41544825
41544828
19880070

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)	2.86	9.25	-66.86	1	7	0	83	438.455	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	8.5	-52.03	2	7	1	81	439.463	6	↓ MOL2 SDF SMILES Flexibase

41544597

Analogs

41544825
41544828
19880070

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)	2.86	9.69	-71.19	1	7	0	83	438.455	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	8.94	-57.36	2	7	1	81	439.463	6	↓ MOL2 SDF SMILES Flexibase

41544601

Analogs

41544604
41544831
41544834
33515387
33515388

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)	3.36	9.69	-68.27	1	7	0	83	454.91	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.36	8.94	-50.85	2	7	1	81	455.918	6	↓ MOL2 SDF SMILES Flexibase

41544604

Analogs

41544831
41544834
41544601
33515387

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)	3.36	10.12	-72.62	1	7	0	83	454.91	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.36	9.37	-56.56	2	7	1	81	455.918	6	↓ MOL2 SDF SMILES Flexibase

41544607

Analogs

41544610
41544837
19880075

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.38	9.71	-66.17	1	7	0	83	454.91	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.38	8.96	-51.11	2	7	1	81	455.918	6	↓ MOL2 SDF SMILES Flexibase

41544610

Analogs

41544837
41544838
19880075

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.38	10.14	-70.4	1	7	0	83	454.91	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.38	9.38	-56.41	2	7	1	81	455.918	6	↓ MOL2 SDF SMILES Flexibase

41544613

Analogs

41544616
41544841
41544844
33515389
33515390

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	10.16	-67.89	1	7	0	83	489.355	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.99	9.41	-53.43	2	7	1	81	490.363	6	↓ MOL2 SDF SMILES Flexibase

41544616

Analogs

41544841
41544844
41544613
33515389

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	10.58	-72.62	1	7	0	83	489.355	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.99	9.83	-59.43	2	7	1	81	490.363	6	↓ MOL2 SDF SMILES Flexibase

41544619

Analogs

41544622
41544847
33515393
33515394

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)	2.64	9.86	-67.34	1	10	0	129	465.462	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	9.11	-57.48	2	10	1	126	466.47	7	↓ MOL2 SDF SMILES Flexibase

41544622

Analogs

41544847
41544850
41544619
33515393

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)	2.64	10.31	-69.52	1	10	0	129	465.462	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	9.56	-60.98	2	10	1	126	466.47	7	↓ MOL2 SDF SMILES Flexibase

41544625

Analogs

41544628
41544853
41544856
19880080

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)	3.49	9.8	-68.1	1	7	0	83	499.361	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.49	9.05	-50.77	2	7	1	81	500.369	6	↓ MOL2 SDF SMILES Flexibase

41544628

Analogs

41544853
41544856
19880080

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)	3.49	10.23	-72.45	1	7	0	83	499.361	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.49	9.48	-56.57	2	7	1	81	500.369	6	↓ MOL2 SDF SMILES Flexibase

41544631

Analogs

41544634
41544859
41544862
35521147
35521149

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)	2.66	9.89	-69.15	1	10	0	129	465.462	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.66	9.14	-59.45	2	10	1	126	466.47	7	↓ MOL2 SDF SMILES Flexibase

41544634

Analogs

41544859
41544862
35521147
35521149

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)	2.66	10.32	-73.86	1	10	0	129	465.462	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.66	9.57	-65.17	2	10	1	126	466.47	7	↓ MOL2 SDF SMILES Flexibase

41544637

Analogs

41544640
41544645
41544717
41544720
41544576

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)	3.15	9.86	-66.99	1	7	0	83	434.492	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	9.11	-48.6	2	7	1	81	435.5	6	↓ MOL2 SDF SMILES Flexibase

41544640

Analogs

41544645
41544576
41544579
41544637

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)	3.15	10.28	-70.82	1	7	0	83	434.492	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	9.53	-53.59	2	7	1	81	435.5	6	↓ MOL2 SDF SMILES Flexibase

41544642

Analogs

41544645
41544648
41544651
20193163

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)	4.21	11.11	-67.12	1	7	0	83	462.546	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.21	10.36	-48.93	2	7	1	81	463.554	7	↓ MOL2 SDF SMILES Flexibase

41544645

Analogs

41544648
41544651
41544637
41544640
41544642

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)	4.21	11.55	-70.86	1	7	0	83	462.546	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.21	10.8	-53.63	2	7	1	81	463.554	7	↓ MOL2 SDF SMILES Flexibase

41544648

Analogs

41544651
41544642
41544645
20193163

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)	4.41	11.5	-67.32	1	7	0	83	476.573	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.41	10.75	-49.14	2	7	1	81	477.581	7	↓ MOL2 SDF SMILES Flexibase

41544651

Analogs

41544642
41544645
41544648

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)	4.41	11.93	-70.9	1	7	0	83	476.573	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.41	11.18	-53.6	2	7	1	81	477.581	7	↓ MOL2 SDF SMILES Flexibase

41544654

Analogs

41544657
41544884
33515395
33515396

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)	2.87	9.83	-70.21	1	9	0	110	478.501	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.87	9.07	-55.88	2	9	1	107	479.509	8	↓ MOL2 SDF SMILES Flexibase

41544657

Analogs

41544884
41544887
41544654
33515395

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)	2.87	10.25	-75.17	1	9	0	110	478.501	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.87	9.5	-61.86	2	9	1	107	479.509	8	↓ MOL2 SDF SMILES Flexibase

41544678

Analogs

41544681
41544754
41544757
41544908
33515397

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)	2.71	8.76	-66.26	1	8	0	93	450.491	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.71	7.99	-46.86	2	8	1	90	451.499	7	↓ MOL2 SDF SMILES Flexibase

41544681

Analogs

41544754
41544757
41544908
41544910
41544678

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)	2.71	9.12	-68.35	1	8	0	93	450.491	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.71	8.36	-50	2	8	1	90	451.499	7	↓ MOL2 SDF SMILES Flexibase

41544684

Analogs

41544688
41544748
41544751
41544913
41544916

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)	2.73	8.49	-66.3	1	8	0	93	450.491	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	7.75	-49.12	2	8	1	90	451.499	7	↓ MOL2 SDF SMILES Flexibase

41544688

Analogs

41544748
41544751
41544684
20193194

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)	2.73	8.92	-69.87	1	8	0	93	450.491	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	8.16	-53.73	2	8	1	90	451.499	7	↓ MOL2 SDF SMILES Flexibase

41544692

Analogs

41544695
41544705
41544708
41544766
41544769

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)	3.11	9.42	-66.02	1	8	0	93	464.518	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.11	8.67	-49	2	8	1	90	465.526	8	↓ MOL2 SDF SMILES Flexibase

41544695

Analogs

41544705
41544708
41544766
41544769
41544919

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)	3.11	9.84	-69.64	1	8	0	93	464.518	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.11	9.09	-53.55	2	8	1	90	465.526	8	↓ MOL2 SDF SMILES Flexibase

41544698

Analogs

41544702
41544925
41544928

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)	3.47	10.04	-67.09	1	8	0	93	478.545	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	9.27	-49.28	2	8	1	90	479.553	8	↓ MOL2 SDF SMILES Flexibase

41544702

Analogs

41544925
41544928
41544698

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)	3.47	10.42	-70.63	1	8	0	93	478.545	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	9.68	-53.83	2	8	1	90	479.553	8	↓ MOL2 SDF SMILES Flexibase

41544705

Analogs

41544708
41544931
41544934
41544692
41544695

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.38	10.01	-65.99	1	8	0	93	476.529	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.38	9.26	-49.2	2	8	1	90	477.537	9	↓ MOL2 SDF SMILES Flexibase

41544708

Analogs

41544931
41544934
41544692
41544695
41544705

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.38	10.43	-69.67	1	8	0	93	476.529	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.38	9.69	-53.66	2	8	1	90	477.537	9	↓ MOL2 SDF SMILES Flexibase

41544710

Analogs

41544713
41544937
41544940
20193168

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)	3.61	10.21	-65.88	1	8	0	93	478.545	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.61	9.47	-48.9	2	8	1	90	479.553	9	↓ MOL2 SDF SMILES Flexibase

41544713

Analogs

41544937
41544940
41544710
20193168

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)	3.61	10.63	-69.43	1	8	0	93	478.545	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.61	9.9	-53.46	2	8	1	90	479.553	9	↓ MOL2 SDF SMILES Flexibase

41544717

Analogs

41544720
41544943
41544946
41544576
41544579

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)	2.76	8.5	-68.18	1	8	0	93	450.491	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.76	7.74	-50.68	2	8	1	90	451.499	7	↓ MOL2 SDF SMILES Flexibase

41544720

Analogs

41544576
41544579
41544717

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)	2.76	8.91	-72.7	1	8	0	93	450.491	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.76	8.16	-56.35	2	8	1	90	451.499	7	↓ MOL2 SDF SMILES Flexibase

41544723

Analogs

41544727
41544742
41544745
41544949
33515405

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)	3.13	9.41	-67.9	1	8	0	93	464.518	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.13	8.66	-50.58	2	8	1	90	465.526	8	↓ MOL2 SDF SMILES Flexibase

41544727

Analogs

41544742
41544745
41544949
41544953
41544723

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)	3.13	9.84	-72.61	1	8	0	93	464.518	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.13	9.1	-56.22	2	8	1	90	465.526	8	↓ MOL2 SDF SMILES Flexibase

41544730

Analogs

41544733
41544956
41544959

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	10.04	-69.01	1	8	0	93	478.545	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.50	9.28	-51.52	2	8	1	90	479.553	8	↓ MOL2 SDF SMILES Flexibase

41544733

Analogs

41544956
41544959
41544730

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	10.49	-72.63	1	8	0	93	478.545	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.50	9.74	-56.17	2	8	1	90	479.553	8	↓ MOL2 SDF SMILES Flexibase

41544736

Analogs

41544739
41544962
41544965
33515409
33515410

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)	3.64	10.21	-67.78	1	8	0	93	478.545	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.64	9.46	-50.48	2	8	1	90	479.553	9	↓ MOL2 SDF SMILES Flexibase

41544739

Analogs

41544962
41544965
41544736
33515409

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)	3.64	10.65	-72.36	1	8	0	93	478.545	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.64	9.89	-56.07	2	8	1	90	479.553	9	↓ MOL2 SDF SMILES Flexibase

41544742

Analogs

41544745
41544968
41544971
41544723
41544727

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)	3.40	10	-68.24	1	8	0	93	476.529	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	9.25	-50.95	2	8	1	90	477.537	9	↓ MOL2 SDF SMILES Flexibase

41544745

Analogs

41544968
41544971
41544723
41544727
41544742

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)	3.40	10.41	-72.43	1	8	0	93	476.529	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	9.66	-56.38	2	8	1	90	477.537	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 546731
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 = 546731 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=546731&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": "546731"        

    });
</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