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

41584982

Analogs

41584991
41584994
41584995
41584996
41585000

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)	4.94	10.55	-48.31	2	7	1	77	499.587	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.94	9.06	-46.73	0	7	-1	78	497.571	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.94	8.3	-10.99	1	7	0	75	498.579	5	↓ MOL2 SDF SMILES Flexibase

41584983

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)	4.65	9.94	-50.09	2	7	1	77	503.55	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.65	8.46	-45.57	0	7	-1	78	501.534	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.65	10.71	-31.98	1	7	0	79	502.542	5	↓ MOL2 SDF SMILES Flexibase

41584984

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)	5.17	10.39	-49.53	2	7	1	77	520.005	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.17	8.91	-45.05	0	7	-1	78	517.989	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.17	8.15	-10.72	1	7	0	75	518.997	5	↓ MOL2 SDF SMILES Flexibase

41584985

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)	5.12	10.26	-52.02	2	7	1	77	520.005	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.12	8.78	-44.54	0	7	-1	78	517.989	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.12	8.01	-10.9	1	7	0	75	518.997	5	↓ MOL2 SDF SMILES Flexibase

41584986

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)	4.60	9.88	-52.88	2	7	1	77	503.55	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.60	8.39	-45.08	0	7	-1	78	501.534	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.60	7.63	-11.36	1	7	0	75	502.542	5	↓ MOL2 SDF SMILES Flexibase

41584987

Analogs

41584992
71388992
71388993

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)	4.50	9.2	-50.98	2	8	1	86	515.586	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.50	7.71	-47.92	0	8	-1	87	513.57	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.50	6.95	-12.38	1	8	0	85	514.578	6	↓ MOL2 SDF SMILES Flexibase

41584990

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)	6.00	11.79	-48.5	2	7	1	77	527.641	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.00	10.31	-46.47	0	7	-1	78	525.625	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.00	9.54	-10.66	1	7	0	75	526.633	6	↓ MOL2 SDF SMILES Flexibase

41584991

Analogs

41584994
41584995
41584996
41585000
41585002

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)	4.92	10.1	-50.53	2	8	1	86	529.613	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.92	8.63	-46.65	0	8	-1	87	527.597	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.92	10.12	-49.46	2	8	1	86	529.613	7	↓ MOL2 SDF SMILES Flexibase

41584992

Analogs

71388992
71388993
41584987

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)	4.87	10.21	-49.98	2	8	1	86	529.613	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.87	8.72	-47.85	0	8	-1	87	527.597	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.87	10.19	-51.61	2	8	1	86	529.613	7	↓ MOL2 SDF SMILES Flexibase

41584994

Analogs

41584995
41584996
41585000
41585002
71388977

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)	4.54	9.18	-50.88	2	8	1	86	515.586	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.54	7.71	-47.02	0	8	-1	87	513.57	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.54	9.19	-52.51	2	8	1	86	515.586	6	↓ MOL2 SDF SMILES Flexibase

41584995

Analogs

41584996
41585002
71388977
41584982
41584991

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)	4.52	9.52	-46.21	2	8	1	86	515.586	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.52	7.8	-48.96	0	8	-1	87	513.57	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.52	9.48	-51.98	2	8	1	86	515.586	6	↓ MOL2 SDF SMILES Flexibase

41584996

Analogs

41585000
41585002
71388977
41584982
41584991

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)	4.49	9.87	-48.55	2	7	1	77	485.56	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.49	8.39	-46.53	0	7	-1	78	483.544	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.49	9.87	-50.18	2	7	1	77	485.56	5	↓ MOL2 SDF SMILES Flexibase

41584997

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)	4.63	10.3	-54.4	2	7	1	77	503.55	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.63	8.58	-43.44	0	7	-1	78	501.534	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.63	10.88	-36.43	1	7	0	79	502.542	5	↓ MOL2 SDF SMILES Flexibase

41584998

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)	5.14	10.76	-53.33	2	7	1	77	520.005	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.14	9.03	-43.33	0	7	-1	78	517.989	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.14	11.33	-35.65	1	7	0	79	518.997	5	↓ MOL2 SDF SMILES Flexibase

41584999

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)	4.91	10.89	-49.78	2	7	1	77	499.587	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.91	9.16	-45.7	0	7	-1	78	497.571	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.91	11.46	-33.74	1	7	0	79	498.579	5	↓ MOL2 SDF SMILES Flexibase

41585000

Analogs

41585002
41584982
41584991
41584994
41584996

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)	4.89	10.47	-47.8	2	7	1	77	499.587	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.89	8.97	-46.35	0	7	-1	78	497.571	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.89	11.23	-30.98	1	7	0	79	498.579	5	↓ MOL2 SDF SMILES Flexibase

41585002

Analogs

71388977
41584982
41584991
41584994
41584995

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)	5.40	11.32	-48.33	2	7	1	77	513.614	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.40	9.84	-46.62	0	7	-1	78	511.598	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.40	12.08	-31.27	1	7	0	79	512.606	6	↓ MOL2 SDF SMILES Flexibase

41585007

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)	4.59	10.25	-49.16	2	8	1	80	528.629	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.59	8.8	-49.18	0	8	-1	81	526.613	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.59	10.26	-51.06	2	8	1	80	528.629	6	↓ MOL2 SDF SMILES Flexibase

41585009

Analogs

41585020
41585023
41585025
41585031

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)	4.56	10.21	-53.05	2	7	1	77	485.56	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.56	8.52	-45.21	0	7	-1	78	483.544	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.56	10.25	-50.06	2	7	1	77	485.56	5	↓ MOL2 SDF SMILES Flexibase

41585010

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)	4.27	9.6	-53.16	2	7	1	77	489.523	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.27	7.91	-43.8	0	7	-1	78	487.507	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.27	9.64	-51.29	2	7	1	77	489.523	5	↓ MOL2 SDF SMILES Flexibase

41585011

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)	4.79	10.05	-52.62	2	7	1	77	505.978	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.79	8.37	-43.33	0	7	-1	78	503.962	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.79	10.09	-50.7	2	7	1	77	505.978	5	↓ MOL2 SDF SMILES Flexibase

41585012

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)	4.74	9.69	-52.37	2	7	1	77	505.978	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.74	8.2	-43.71	0	7	-1	78	503.962	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.74	9.7	-51.47	2	7	1	77	505.978	5	↓ MOL2 SDF SMILES Flexibase

41585013

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)	4.23	9.31	-53.22	2	7	1	77	489.523	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.23	7.82	-44.16	0	7	-1	78	487.507	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.23	9.31	-52.25	2	7	1	77	489.523	5	↓ MOL2 SDF SMILES Flexibase

41585014

Analogs

41585021

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.12	8.63	-52.05	2	8	1	86	501.559	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.12	7.13	-47	0	8	-1	87	499.543	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.12	8.63	-50.45	2	8	1	86	501.559	6	↓ MOL2 SDF SMILES Flexibase

41585017

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)	4.86	10.02	-53.64	2	7	1	77	523.968	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.86	8.33	-45.77	0	7	-1	78	521.952	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.86	10.06	-47.87	2	7	1	77	523.968	5	↓ MOL2 SDF SMILES Flexibase

41585018

Analogs

41585032

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)	5.62	11.45	-53.02	2	7	1	77	513.614	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.62	9.76	-44.84	0	7	-1	78	511.598	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.62	11.49	-50.42	2	7	1	77	513.614	6	↓ MOL2 SDF SMILES Flexibase

41585019

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)	4.05	9.93	-59.75	2	10	1	122	516.53	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.05	8.45	-42.94	0	10	-1	124	514.514	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.05	9.93	-60	2	10	1	122	516.53	6	↓ MOL2 SDF SMILES Flexibase

41585020

Analogs

41585023
41585024
41585025
41585031
41585037

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)	4.54	9.77	-54.94	2	8	1	86	515.586	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.54	8.09	-45.41	0	8	-1	87	513.57	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.54	9.81	-49.78	2	8	1	86	515.586	7	↓ MOL2 SDF SMILES Flexibase

41585021

Analogs

41585014

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)	4.50	9.84	-54.79	2	8	1	86	515.586	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.50	8.15	-46.65	0	8	-1	87	513.57	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.50	9.88	-51.95	2	8	1	86	515.586	7	↓ MOL2 SDF SMILES Flexibase

41585023

Analogs

41585024
41585025
41585031
41585037
41585009

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)	4.17	8.84	-54.99	2	8	1	86	501.559	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.17	7.16	-45.59	0	8	-1	87	499.543	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.17	8.89	-50.04	2	8	1	86	501.559	6	↓ MOL2 SDF SMILES Flexibase

41585024

Analogs

41585025
41585037
41585020
41585023

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)	4.14	8.83	-52.14	2	8	1	86	501.559	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.14	7.14	-48.03	0	8	-1	87	499.543	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.14	8.87	-46.49	2	8	1	86	501.559	6	↓ MOL2 SDF SMILES Flexibase

41585025

Analogs

41585031
41585037
41585009
41585020
41585023

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)	4.11	9.53	-53	2	7	1	77	471.533	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.11	7.84	-45.04	0	7	-1	78	469.517	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.11	9.57	-50.1	2	7	1	77	471.533	5	↓ MOL2 SDF SMILES Flexibase

41585026

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)	4.25	9.29	-53.22	2	7	1	77	489.523	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.25	7.81	-42.86	0	7	-1	78	487.507	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.25	9.29	-52.46	2	7	1	77	489.523	5	↓ MOL2 SDF SMILES Flexibase

41585027

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)	4.76	9.75	-52.5	2	7	1	77	505.978	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.76	8.26	-42.89	0	7	-1	78	503.962	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.76	9.74	-51.53	2	7	1	77	505.978	5	↓ MOL2 SDF SMILES Flexibase

41585028

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)	4.54	9.89	-50.53	2	7	1	77	485.56	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.54	8.41	-45.28	0	7	-1	78	483.544	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.54	9.89	-48.76	2	7	1	77	485.56	5	↓ MOL2 SDF SMILES Flexibase

41585029

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)	4.51	10.09	-52.52	2	7	1	77	485.56	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.51	8.41	-44.93	0	7	-1	78	483.544	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.51	10.14	-49.3	2	7	1	77	485.56	5	↓ MOL2 SDF SMILES Flexibase

41585031

Analogs

41585009
41585020
41585023
41585025

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)	5.03	10.97	-52.89	2	7	1	77	499.587	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.03	9.29	-44.98	0	7	-1	78	497.571	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.03	11.02	-50.06	2	7	1	77	499.587	6	↓ MOL2 SDF SMILES Flexibase

41585032

Analogs

41585018

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)	5.82	11.85	-52.92	2	7	1	77	527.641	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.82	10.17	-44.84	0	7	-1	78	525.625	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.82	11.89	-50.31	2	7	1	77	527.641	6	↓ MOL2 SDF SMILES Flexibase

41585033

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)	4.07	10.24	-56.46	2	10	1	122	516.53	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.07	8.56	-43.79	0	10	-1	124	514.514	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.07	10.29	-56.77	2	10	1	122	516.53	6	↓ MOL2 SDF SMILES Flexibase

41585040

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)	4.21	9.95	-54.12	2	8	1	80	514.602	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	8.28	-47.85	0	8	-1	81	512.586	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.21	9.99	-51	2	8	1	80	514.602	6	↓ MOL2 SDF SMILES Flexibase

71388992

Analogs

41584987
41584992

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	9.58	-56.37	2	9	1	95	545.612	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.31	7.86	-46.17	0	9	-1	97	543.596	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.31	9.55	-57.83	2	9	1	95	545.612	7	↓ MOL2 SDF SMILES Flexibase

71388993

Analogs

41584987
41584992

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)	4.32	9.14	-56.52	2	10	1	104	575.638	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.32	7.66	-46.11	0	10	-1	106	573.622	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.32	9.14	-58.16	2	10	1	104	575.638	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 549993
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 = 549993 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=549993&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": "549993"        

    });
</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