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

41541613

Analogs

41541616
41541671
41541673
13732488
13732491

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)	2.14	10.34	-66.62	1	7	0	83	422.529	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.14	9.58	-48.28	2	7	1	80	423.537	6	↓ MOL2 SDF SMILES Flexibase

41541616

Analogs

41541671
41541673
13732488
13732491
41541371

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)	2.14	9.92	-61.64	1	7	0	83	422.529	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.14	9.15	-43.77	2	7	1	80	423.537	6	↓ MOL2 SDF SMILES Flexibase

41541618

Analogs

41541621
13718579
13718583

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	10.4	-61.69	1	7	0	83	440.519	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	9.63	-46.5	2	7	1	80	441.527	6	↓ MOL2 SDF SMILES Flexibase

41541621

Analogs

13718579
13718583

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	10.07	-64.12	1	7	0	83	440.519	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	9.31	-43.8	2	7	1	80	441.527	6	↓ MOL2 SDF SMILES Flexibase

41541624

Analogs

41541627
13732120
13732123
41541385

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)	2.28	10.41	-64.5	1	7	0	83	440.519	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.28	9.67	-49.79	2	7	1	80	441.527	6	↓ MOL2 SDF SMILES Flexibase

41541627

Analogs

13732120
13732123
41541385

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)	2.28	9.99	-60.54	1	7	0	83	440.519	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.28	9.24	-46.32	2	7	1	80	441.527	6	↓ MOL2 SDF SMILES Flexibase

41541630

Analogs

41541633
41541391
41541401
13690444

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)	2.30	10.41	-66.55	1	7	0	83	440.519	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.30	9.65	-51.52	2	7	1	80	441.527	6	↓ MOL2 SDF SMILES Flexibase

41541633

Analogs

41541391
41541401
41541630

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)	2.30	9.99	-60.91	1	7	0	83	440.519	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.30	9.24	-46.59	2	7	1	80	441.527	6	↓ MOL2 SDF SMILES Flexibase

41541635

Analogs

41541638
41541648
41541651
13725819
13725823

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)	2.79	10.85	-64.29	1	7	0	83	456.974	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.79	10.09	-49.07	2	7	1	80	457.982	6	↓ MOL2 SDF SMILES Flexibase

41541638

Analogs

41541648
41541651
13725819
13725823
41541404

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)	2.79	10.43	-60.1	1	7	0	83	456.974	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.79	9.66	-45.58	2	7	1	80	457.982	6	↓ MOL2 SDF SMILES Flexibase

41541641

Analogs

41541644
41541411
41541414
13691207

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)	2.81	10.86	-65.9	1	7	0	83	456.974	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.81	10.12	-50.66	2	7	1	80	457.982	6	↓ MOL2 SDF SMILES Flexibase

41541644

Analogs

41541411
41541414
41541641

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)	2.81	10.44	-60.43	1	7	0	83	456.974	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.81	9.68	-45.81	2	7	1	80	457.982	6	↓ MOL2 SDF SMILES Flexibase

41541648

Analogs

41541651
41541417
41541420
41541635

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)	3.42	11.31	-63.84	1	7	0	83	491.419	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.42	10.56	-51.43	2	7	1	80	492.427	6	↓ MOL2 SDF SMILES Flexibase

41541651

Analogs

41541417
41541420
41541635

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)	3.42	10.89	-59.29	1	7	0	83	491.419	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.42	10.14	-47.5	2	7	1	80	492.427	6	↓ MOL2 SDF SMILES Flexibase

41541654

Analogs

41541657
41541423
41541426

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)	2.07	11.05	-65.07	1	10	0	129	467.526	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.07	10.29	-55.09	2	10	1	126	468.534	7	↓ MOL2 SDF SMILES Flexibase

41541657

Analogs

41541423
41541426
41541654

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)	2.07	10.63	-62.36	1	10	0	129	467.526	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.07	9.86	-53.02	2	10	1	126	468.534	7	↓ MOL2 SDF SMILES Flexibase

41541659

Analogs

41541662
41541429
41541432

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)	2.92	10.96	-64.13	1	7	0	83	501.425	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	10.2	-48.99	2	7	1	80	502.433	6	↓ MOL2 SDF SMILES Flexibase

41541662

Analogs

41541429
41541432
41541659

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)	2.92	10.54	-59.99	1	7	0	83	501.425	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.92	9.77	-45.51	2	7	1	80	502.433	6	↓ MOL2 SDF SMILES Flexibase

41541665

Analogs

41541668
41541435
41541438

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)	2.10	11.06	-68.48	1	10	0	129	467.526	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.10	10.3	-58.52	2	10	1	126	468.534	7	↓ MOL2 SDF SMILES Flexibase

41541668

Analogs

41541435
41541438
41541665

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)	2.10	10.64	-62.45	1	10	0	129	467.526	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.10	9.87	-53.25	2	10	1	126	468.534	7	↓ MOL2 SDF SMILES Flexibase

41541671

Analogs

41541673
41541676
41541679
41541682
41541441

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)	2.59	10.6	-61.83	1	7	0	83	436.556	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.59	9.82	-43.61	2	7	1	80	437.564	6	↓ MOL2 SDF SMILES Flexibase

41541673

Analogs

41541676
41541679
41541682
41541441
41541444

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)	2.59	11.23	-64.88	1	7	0	83	436.556	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.59	10.48	-47.86	2	7	1	80	437.564	6	↓ MOL2 SDF SMILES Flexibase

41541676

Analogs

41541679
41541682
41541685
13724746
13724750

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)	3.65	12.27	-66.66	1	7	0	83	464.61	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.65	11.51	-48.27	2	7	1	80	465.618	7	↓ MOL2 SDF SMILES Flexibase

41541679

Analogs

41541682
41541685
41541671
41541673
41541676

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)	3.65	11.85	-61.68	1	7	0	83	464.61	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.65	11.08	-44.03	2	7	1	80	465.618	7	↓ MOL2 SDF SMILES Flexibase

41541682

Analogs

41541685
13724746
13724750
41541447

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)	3.84	12.67	-66.74	1	7	0	83	478.637	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.84	11.91	-48.27	2	7	1	80	479.645	7	↓ MOL2 SDF SMILES Flexibase

41541685

Analogs

13724746
13724750
41541447

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)	3.84	12.25	-61.75	1	7	0	83	478.637	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.84	11.48	-44.26	2	7	1	80	479.645	7	↓ MOL2 SDF SMILES Flexibase

41541688

Analogs

41541691
13726578
13726581
41541459

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)	2.31	10.99	-70.28	1	9	0	109	480.565	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	10.24	-55.73	2	9	1	106	481.573	8	↓ MOL2 SDF SMILES Flexibase

41541691

Analogs

13726578
13726581
41541459

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)	2.31	10.55	-63.73	1	9	0	109	480.565	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	9.78	-49.82	2	9	1	106	481.573	8	↓ MOL2 SDF SMILES Flexibase

41541712

Analogs

41541715
13721912
13721917
41541482

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)	2.15	9.73	-61.83	1	8	0	92	452.555	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.15	8.97	-44.72	2	8	1	89	453.563	7	↓ MOL2 SDF SMILES Flexibase

41541715

Analogs

13721912
13721917
41541482

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)	2.15	9.86	-64.01	1	8	0	92	452.555	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.15	9.09	-44.09	2	8	1	89	453.563	7	↓ MOL2 SDF SMILES Flexibase

41541719

Analogs

41541722
13720045
13720048

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)	2.17	9.64	-66.08	1	8	0	92	452.555	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	8.89	-48.76	2	8	1	89	453.563	7	↓ MOL2 SDF SMILES Flexibase

41541722

Analogs

13720045
13720048

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)	2.17	9.22	-61.79	1	8	0	92	452.555	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	8.46	-44.96	2	8	1	89	453.563	7	↓ MOL2 SDF SMILES Flexibase

41541724

Analogs

41541727
41541730
41541733
41541736
41541740

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)	2.55	10.14	-61.58	1	8	0	92	466.582	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.55	9.37	-44.51	2	8	1	89	467.59	8	↓ MOL2 SDF SMILES Flexibase

41541727

Analogs

41541730
41541733
41541736
41541740
41541495

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)	2.55	10.78	-64.81	1	8	0	92	466.582	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.55	10.03	-48.67	2	8	1	89	467.59	8	↓ MOL2 SDF SMILES Flexibase

41541730

Analogs

41541733
13729726
13729729
41541501

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)	2.91	11.18	-66.99	1	8	0	92	480.609	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.91	10.43	-50.44	2	8	1	89	481.617	8	↓ MOL2 SDF SMILES Flexibase

41541733

Analogs

13729726
13729729
41541501

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)	2.91	10.74	-61	1	8	0	92	480.609	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.91	9.95	-45.47	2	8	1	89	481.617	8	↓ MOL2 SDF SMILES Flexibase

41541736

Analogs

41541740
41541507
41541510
41541724

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)	2.81	11.16	-65.77	1	8	0	92	478.593	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.81	10.41	-48.7	2	8	1	89	479.601	9	↓ MOL2 SDF SMILES Flexibase

41541740

Analogs

41541507
41541510
41541724

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)	2.81	10.73	-61.78	1	8	0	92	478.593	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.81	9.97	-45.19	2	8	1	89	479.601	9	↓ MOL2 SDF SMILES Flexibase

41541743

Analogs

41541746
41541514
41541517

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)	3.05	10.94	-61.37	1	8	0	92	480.609	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.05	10.18	-44.41	2	8	1	89	481.617	9	↓ MOL2 SDF SMILES Flexibase

41541746

Analogs

41541514
41541517
41541743

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)	3.05	11.58	-64.59	1	8	0	92	480.609	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.05	10.83	-48.57	2	8	1	89	481.617	9	↓ MOL2 SDF SMILES Flexibase

41541749

Analogs

41541752
41541520
41541523
13693426

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)	2.19	9.65	-68.28	1	8	0	92	452.555	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	8.9	-50.72	2	8	1	89	453.563	7	↓ MOL2 SDF SMILES Flexibase

41541752

Analogs

41541520
41541523
41541749

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)	2.19	9.22	-62.28	1	8	0	92	452.555	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	8.46	-45.42	2	8	1	89	453.563	7	↓ MOL2 SDF SMILES Flexibase

41541755

Analogs

41541758
41541761
41541764
41541527
41541530

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)	2.57	10.15	-62.08	1	8	0	92	466.582	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	9.39	-44.87	2	8	1	89	467.59	8	↓ MOL2 SDF SMILES Flexibase

41541758

Analogs

41541761
41541764
41541527
41541530
41541755

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)	2.57	10.78	-66.07	1	8	0	92	466.582	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	10.03	-49.98	2	8	1	89	467.59	8	↓ MOL2 SDF SMILES Flexibase

41541761

Analogs

41541764
41541533
41541536
41541755

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)	2.93	11.2	-67.2	1	8	0	92	480.609	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	10.44	-50.1	2	8	1	89	481.617	8	↓ MOL2 SDF SMILES Flexibase

41541764

Analogs

41541533
41541536
41541755

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)	2.93	10.77	-62.34	1	8	0	92	480.609	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	10	-45.31	2	8	1	89	481.617	8	↓ MOL2 SDF SMILES Flexibase

41541767

Analogs

41541770
41541539
41541542

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)	3.07	10.95	-61.89	1	8	0	92	480.609	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.07	10.18	-44.76	2	8	1	89	481.617	9	↓ MOL2 SDF SMILES Flexibase

41541770

Analogs

41541539
41541542
41541767

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)	3.07	11.58	-65.84	1	8	0	92	480.609	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.07	10.84	-49.83	2	8	1	89	481.617	9	↓ MOL2 SDF SMILES Flexibase

41541773

Analogs

41541776
41541545
41541548

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	11.16	-68.39	1	8	0	92	478.593	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	10.41	-50.96	2	8	1	89	479.601	9	↓ MOL2 SDF SMILES Flexibase

41541776

Analogs

41541545
41541548
41541773

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	10.73	-62.01	1	8	0	92	478.593	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	9.97	-45.42	2	8	1	89	479.601	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 546492
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 = 546492 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=546492&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": "546492"        

    });
</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