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

53924553

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)	2.34	8.2	-48.44	1	3	1	31	266.336	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	6	-8.27	0	3	0	30	265.328	5	↓ MOL2 SDF SMILES Flexibase

53924554

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)	2.34	8.17	-49.13	1	3	1	31	266.336	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	6.02	-9.15	0	3	0	30	265.328	5	↓ MOL2 SDF SMILES Flexibase

53925515

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)	2.86	9.94	-32.07	1	2	1	22	246.374	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	8.14	-6.09	0	2	0	20	245.366	5	↓ MOL2 SDF SMILES Flexibase

53925517

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)	2.86	9.92	-32.22	1	2	1	22	246.374	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	8.14	-5.94	0	2	0	20	245.366	5	↓ MOL2 SDF SMILES Flexibase

53925556

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)	2.19	8.82	-40.47	1	2	1	22	218.32	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	6.63	-5.03	0	2	0	20	217.312	4	↓ MOL2 SDF SMILES Flexibase

53925558

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)	2.19	8.97	-36.28	1	2	1	22	218.32	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	6.84	-6.56	0	2	0	20	217.312	4	↓ MOL2 SDF SMILES Flexibase

53926000

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)	2.64	9.5	-40.51	1	2	1	22	232.347	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	7.64	-6.52	0	2	0	20	231.339	4	↓ MOL2 SDF SMILES Flexibase

53926003

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)	2.64	9.65	-36.32	1	2	1	22	232.347	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	7.52	-6.62	0	2	0	20	231.339	4	↓ MOL2 SDF SMILES Flexibase

53926031

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)	2.33	9.04	-39.47	1	2	1	22	236.31	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	6.91	-6.67	0	2	0	20	235.302	4	↓ MOL2 SDF SMILES Flexibase

53926033

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)	2.33	8.87	-45.05	1	2	1	22	236.31	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	6.71	-6.37	0	2	0	20	235.302	4	↓ MOL2 SDF SMILES Flexibase

53926147

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)	2.56	9.67	-34.67	1	2	1	22	232.347	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	7.75	-6.13	0	2	0	20	231.339	5	↓ MOL2 SDF SMILES Flexibase

53926150

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)	2.56	9.68	-34.58	1	2	1	22	232.347	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.56	7.8	-6.11	0	2	0	20	231.339	5	↓ MOL2 SDF SMILES Flexibase

53927834

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.56	6.44	-36.93	2	3	1	42	248.346	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	4.76	-8.13	1	3	0	41	247.338	6	↓ MOL2 SDF SMILES Flexibase

53927836

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.56	6.42	-32.6	2	3	1	42	248.346	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	4.32	-7.28	1	3	0	41	247.338	6	↓ MOL2 SDF SMILES Flexibase

53928653

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)	2.84	9.49	-38.56	1	2	1	22	252.765	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	7.35	-6.12	0	2	0	20	251.757	4	↓ MOL2 SDF SMILES Flexibase

53928656

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)	2.84	9.32	-43.96	1	2	1	22	252.765	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	7.15	-5.62	0	2	0	20	251.757	4	↓ MOL2 SDF SMILES Flexibase

53929344

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)	2.25	8.12	-43.82	1	3	1	31	248.346	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	5.93	-6.56	0	3	0	30	247.338	5	↓ MOL2 SDF SMILES Flexibase

53929345

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)	2.25	8.27	-39.1	1	3	1	31	248.346	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	6.14	-7.78	0	3	0	30	247.338	5	↓ MOL2 SDF SMILES Flexibase

53929408

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)	2.20	8.18	-36.29	1	3	1	31	248.346	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.20	6.02	-5.96	0	3	0	30	247.338	5	↓ MOL2 SDF SMILES Flexibase

53929410

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)	2.20	8.4	-37.61	1	3	1	31	248.346	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.20	6.26	-6.43	0	3	0	30	247.338	5	↓ MOL2 SDF SMILES Flexibase

53929817

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)	2.97	9.6	-38.55	1	2	1	22	297.216	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.97	7.46	-6.07	0	2	0	20	296.208	4	↓ MOL2 SDF SMILES Flexibase

53929820

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)	2.97	9.42	-44.19	1	2	1	22	297.216	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.97	7.26	-5.62	0	2	0	20	296.208	4	↓ MOL2 SDF SMILES Flexibase

53929869

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)	2.95	9.37	-36	1	2	1	22	297.216	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	7.18	-4.74	0	2	0	20	296.208	4	↓ MOL2 SDF SMILES Flexibase

53929870

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)	2.95	9.4	-35.81	1	2	1	22	297.216	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	6.91	-5.91	0	2	0	20	296.208	4	↓ MOL2 SDF SMILES Flexibase

53929899

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)	2.30	8.86	-37.69	1	2	1	22	236.31	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	6.7	-5.54	0	2	0	20	235.302	4	↓ MOL2 SDF SMILES Flexibase

53929901

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)	2.30	8.71	-39.41	1	2	1	22	236.31	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	6.57	-6.8	0	2	0	20	235.302	4	↓ MOL2 SDF SMILES Flexibase

53930083

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)	2.59	9.46	-39.85	1	2	1	22	232.347	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	7.62	-5.1	0	2	0	20	231.339	4	↓ MOL2 SDF SMILES Flexibase

53930085

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)	2.59	9.43	-40.28	1	2	1	22	232.347	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	7.25	-5.14	0	2	0	20	231.339	4	↓ MOL2 SDF SMILES Flexibase

53930735

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)	2.87	9.49	-40.56	1	2	1	22	252.765	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	7.36	-6.36	0	2	0	20	251.757	4	↓ MOL2 SDF SMILES Flexibase

53930738

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)	2.87	9.49	-40.57	1	2	1	22	252.765	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	7.36	-6.38	0	2	0	20	251.757	4	↓ MOL2 SDF SMILES Flexibase

53931171

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)	2.82	9.27	-36.43	1	2	1	22	252.765	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.82	7.09	-4.82	0	2	0	20	251.757	4	↓ MOL2 SDF SMILES Flexibase

53931173

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)	2.82	9.02	-39.12	1	2	1	22	252.765	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.82	6.84	-5.97	0	2	0	20	251.757	4	↓ MOL2 SDF SMILES Flexibase

53931194

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)	3.00	9.6	-40.72	1	2	1	22	297.216	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	7.47	-6.3	0	2	0	20	296.208	4	↓ MOL2 SDF SMILES Flexibase

53931196

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)	3.00	9.6	-40.7	1	2	1	22	297.216	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	7.47	-6.34	0	2	0	20	296.208	4	↓ MOL2 SDF SMILES Flexibase

53931292

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)	2.22	8.27	-37.22	1	3	1	31	248.346	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	6.14	-7.83	0	3	0	30	247.338	5	↓ MOL2 SDF SMILES Flexibase

53931294

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)	2.22	8.1	-42.14	1	3	1	31	248.346	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	5.94	-6.89	0	3	0	30	247.338	5	↓ MOL2 SDF SMILES Flexibase

53931322

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	9.04	-41.57	1	2	1	22	236.31	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	6.91	-6.99	0	2	0	20	235.302	4	↓ MOL2 SDF SMILES Flexibase

53931324

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	9.04	-41.57	1	2	1	22	236.31	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	6.91	-6.98	0	2	0	20	235.302	4	↓ MOL2 SDF SMILES Flexibase

53931341

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)	2.61	9.64	-36.35	1	2	1	22	232.347	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	7.51	-6.66	0	2	0	20	231.339	4	↓ MOL2 SDF SMILES Flexibase

53931343

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)	2.61	9.46	-40.61	1	2	1	22	232.347	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	7.65	-6.53	0	2	0	20	231.339	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 114977
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 = 114977 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=114977&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": "114977"        

    });
</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