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

22357377

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.31	4.7	-33.92	4	4	1	63	310.487	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.31	3.63	-9.02	3	4	0	58	309.479	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.31	6.63	-106.65	5	4	2	64	311.495	7	↓ MOL2 SDF SMILES Flexibase

22357379

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.31	3.93	-36.57	4	4	1	63	310.487	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.31	2.82	-9.39	3	4	0	58	309.479	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.31	6.05	-114.6	5	4	2	64	311.495	7	↓ MOL2 SDF SMILES Flexibase

22357381

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.31	3.88	-36.78	4	4	1	63	310.487	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.31	2.44	-7.86	3	4	0	58	309.479	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.31	5.97	-114.92	5	4	2	64	311.495	7	↓ MOL2 SDF SMILES Flexibase

22357383

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.31	3.93	-37.5	4	4	1	63	310.487	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.31	2.65	-7.19	3	4	0	58	309.479	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.31	6.02	-110.87	5	4	2	64	311.495	7	↓ MOL2 SDF SMILES Flexibase

53644754

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.57	5.58	-11.79	1	4	0	49	344.546	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	7.16	-42.64	2	4	1	51	345.554	8	↓ MOL2 SDF SMILES Flexibase

53644755

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.57	4.94	-9.33	1	4	0	49	344.546	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	7.17	-48.25	2	4	1	51	345.554	8	↓ MOL2 SDF SMILES Flexibase

53650658

Analogs

42407718
42407720

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	7.17	-37.69	2	2	1	20	273.853	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	9.01	-116.66	3	2	2	21	274.861	5	↓ MOL2 SDF SMILES Flexibase

53650659

Analogs

42407718
42407720

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	7.1	-41.64	2	2	1	20	273.853	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	9.06	-121.29	3	2	2	21	274.861	5	↓ MOL2 SDF SMILES Flexibase

53650661

Analogs

42407722
42407724

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)	3.28	7.28	-37.68	2	2	1	20	318.304	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	9.12	-116.83	3	2	2	21	319.312	5	↓ MOL2 SDF SMILES Flexibase

53650663

Analogs

42407722
42407724

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)	3.28	7.21	-41.72	2	2	1	20	318.304	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	9.17	-121.68	3	2	2	21	319.312	5	↓ MOL2 SDF SMILES Flexibase

53650666

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)	2.35	6.55	-35.75	2	2	1	20	239.408	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	8.39	-110.48	3	2	2	21	240.416	5	↓ MOL2 SDF SMILES Flexibase

53650667

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)	2.35	6.48	-38.82	2	2	1	20	239.408	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	8.44	-114.56	3	2	2	21	240.416	5	↓ MOL2 SDF SMILES Flexibase

53651027

Analogs

43675805
43675806

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)	3.08	6.86	-37.9	2	2	1	20	318.304	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	8.73	-110.47	3	2	2	21	319.312	5	↓ MOL2 SDF SMILES Flexibase

53651030

Analogs

43675805
43675806

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)	3.08	6.42	-38.61	2	2	1	20	318.304	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	8.57	-106.76	3	2	2	21	319.312	5	↓ MOL2 SDF SMILES Flexibase

53651034

Analogs

43687680
43687681

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)	3.08	7.16	-38.71	2	2	1	20	318.304	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	9.01	-116.31	3	2	2	21	319.312	5	↓ MOL2 SDF SMILES Flexibase

53651036

Analogs

43687680
43687681

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)	3.08	7.09	-38.7	2	2	1	20	318.304	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	9.05	-117.4	3	2	2	21	319.312	5	↓ MOL2 SDF SMILES Flexibase

53651102

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.65	7.93	-38.4	2	2	1	20	287.88	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.65	9.78	-118.95	3	2	2	21	288.888	6	↓ MOL2 SDF SMILES Flexibase

53651104

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.65	7.85	-42.53	2	2	1	20	287.88	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.65	9.82	-123.89	3	2	2	21	288.888	6	↓ MOL2 SDF SMILES Flexibase

53651106

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.78	8.04	-38.46	2	2	1	20	332.331	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.78	9.88	-119.1	3	2	2	21	333.339	6	↓ MOL2 SDF SMILES Flexibase

53651108

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.78	7.96	-42.59	2	2	1	20	332.331	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.78	9.93	-124.26	3	2	2	21	333.339	6	↓ MOL2 SDF SMILES Flexibase

53651111

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)	2.85	7.31	-36.44	2	2	1	20	253.435	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.85	9.15	-112.81	3	2	2	21	254.443	6	↓ MOL2 SDF SMILES Flexibase

53651113

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)	2.85	7.23	-39.63	2	2	1	20	253.435	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.85	9.2	-116.99	3	2	2	21	254.443	6	↓ MOL2 SDF SMILES Flexibase

53651418

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.58	7.62	-38.62	2	2	1	20	332.331	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.58	9.5	-112.87	3	2	2	21	333.339	6	↓ MOL2 SDF SMILES Flexibase

53651420

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.58	7.18	-39.6	2	2	1	20	332.331	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.58	9.34	-108.98	3	2	2	21	333.339	6	↓ MOL2 SDF SMILES Flexibase

53651422

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.58	7.92	-39.36	2	2	1	20	332.331	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.58	9.77	-118.7	3	2	2	21	333.339	6	↓ MOL2 SDF SMILES Flexibase

53651425

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.58	7.84	-39.52	2	2	1	20	332.331	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.58	9.81	-119.9	3	2	2	21	333.339	6	↓ MOL2 SDF SMILES Flexibase

53651504

Analogs

42407718
42407720

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)	3.80	7.65	-36.34	2	2	1	20	287.88	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.80	9.57	-115.04	3	2	2	21	288.888	5	↓ MOL2 SDF SMILES Flexibase

53651506

Analogs

42407718
42407720

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)	3.80	7.61	-39.85	2	2	1	20	287.88	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.80	9.58	-120.57	3	2	2	21	288.888	5	↓ MOL2 SDF SMILES Flexibase

53651508

Analogs

42407722
42407724

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)	3.93	7.75	-36.35	2	2	1	20	332.331	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.93	9.68	-115.23	3	2	2	21	333.339	5	↓ MOL2 SDF SMILES Flexibase

53651511

Analogs

42407722
42407724

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)	3.93	7.72	-39.88	2	2	1	20	332.331	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.93	9.69	-120.97	3	2	2	21	333.339	5	↓ MOL2 SDF SMILES Flexibase

53651836

Analogs

43675805
43675806

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)	3.73	7.37	-36.21	2	2	1	20	332.331	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.73	9.26	-108.1	3	2	2	21	333.339	5	↓ MOL2 SDF SMILES Flexibase

53651838

Analogs

43675805
43675806

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)	3.73	6.9	-37.63	2	2	1	20	332.331	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.73	9.09	-105.46	3	2	2	21	333.339	5	↓ MOL2 SDF SMILES Flexibase

53651840

Analogs

43687680
43687681

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)	3.73	7.64	-37.16	2	2	1	20	332.331	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.73	9.57	-114.68	3	2	2	21	333.339	5	↓ MOL2 SDF SMILES Flexibase

53651842

Analogs

43687680
43687681

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)	3.73	7.6	-36.83	2	2	1	20	332.331	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.73	9.57	-116.67	3	2	2	21	333.339	5	↓ MOL2 SDF SMILES Flexibase

53652442

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)	4.31	8.07	-34.15	2	2	1	20	301.907	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.31	9.94	-113.23	3	2	2	21	302.915	5	↓ MOL2 SDF SMILES Flexibase

53652446

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)	4.31	8.07	-38.02	2	2	1	20	301.907	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.31	9.99	-118.2	3	2	2	21	302.915	5	↓ MOL2 SDF SMILES Flexibase

53652449

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)	4.44	8.17	-34.2	2	2	1	20	346.358	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.44	10.04	-113.36	3	2	2	21	347.366	5	↓ MOL2 SDF SMILES Flexibase

53652452

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)	4.44	8.18	-38.09	2	2	1	20	346.358	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.44	10.1	-118.43	3	2	2	21	347.366	5	↓ MOL2 SDF SMILES Flexibase

53652457

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.51	7.44	-32.3	2	2	1	20	267.462	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.51	9.31	-107.13	3	2	2	21	268.47	5	↓ MOL2 SDF SMILES Flexibase

53652460

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.51	7.45	-35.22	2	2	1	20	267.462	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.51	9.37	-111.33	3	2	2	21	268.47	5	↓ MOL2 SDF SMILES Flexibase

53652869

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)	4.24	7.76	-34.28	2	2	1	20	346.358	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.24	9.66	-106.62	3	2	2	21	347.366	5	↓ MOL2 SDF SMILES Flexibase

53652873

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)	4.24	7.3	-36.02	2	2	1	20	346.358	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.24	9.5	-104.43	3	2	2	21	347.366	5	↓ MOL2 SDF SMILES Flexibase

53652876

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)	4.24	8.05	-35.1	2	2	1	20	346.358	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.24	9.93	-112.8	3	2	2	21	347.366	5	↓ MOL2 SDF SMILES Flexibase

53652881

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)	4.24	8.06	-35.03	2	2	1	20	346.358	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.24	9.98	-114.33	3	2	2	21	347.366	5	↓ MOL2 SDF SMILES Flexibase

53652942

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.89	8.6	-38.53	2	2	1	20	301.907	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.89	10.46	-120.17	3	2	2	21	302.915	6	↓ MOL2 SDF SMILES Flexibase

53652945

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.89	8.55	-42.58	2	2	1	20	301.907	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.89	10.52	-124.4	3	2	2	21	302.915	6	↓ MOL2 SDF SMILES Flexibase

53652948

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.03	8.71	-38.5	2	2	1	20	346.358	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.03	10.56	-120.37	3	2	2	21	347.366	6	↓ MOL2 SDF SMILES Flexibase

53652950

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.03	8.65	-42.64	2	2	1	20	346.358	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.03	10.62	-124.74	3	2	2	21	347.366	6	↓ MOL2 SDF SMILES Flexibase

53652954

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.09	7.98	-36.5	2	2	1	20	267.462	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.09	9.83	-113.15	3	2	2	21	268.47	6	↓ MOL2 SDF SMILES Flexibase

53652957

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.09	7.92	-39.55	2	2	1	20	267.462	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.09	9.88	-118.23	3	2	2	21	268.47	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 67696
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 = 67696 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=67696&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": "67696"        

    });
</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