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

69052156

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)	3.98	10.15	-38.13	1	2	1	22	266.792	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	7.73	-5.52	0	2	0	20	265.784	5	↓ MOL2 SDF SMILES Flexibase

69052157

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)	3.98	10.23	-38.25	1	2	1	22	266.792	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	7.8	-5.48	0	2	0	20	265.784	5	↓ MOL2 SDF SMILES Flexibase

69052159

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)	3.98	10.2	-38.6	1	2	1	22	266.792	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	7.76	-5.52	0	2	0	20	265.784	5	↓ MOL2 SDF SMILES Flexibase

69052160

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)	3.98	10.15	-38.05	1	2	1	22	266.792	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	7.93	-5.62	0	2	0	20	265.784	5	↓ MOL2 SDF SMILES Flexibase

69238599

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)	2.99	9.48	-45.53	1	2	1	22	254.3	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.99	7.42	-9.22	0	2	0	20	253.292	6	↓ MOL2 SDF SMILES Flexibase

69238600

Analogs

42269057

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)	3.19	10.04	-36.12	1	2	1	22	232.347	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	7.99	-6.8	0	2	0	20	231.339	6	↓ MOL2 SDF SMILES Flexibase

69238601

Analogs

42269084

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)	3.17	9.6	-37.54	1	3	1	31	262.373	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	7.54	-7.05	0	3	0	30	261.365	8	↓ MOL2 SDF SMILES Flexibase

69238602

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)	3.54	9.99	-39.15	1	2	1	22	297.216	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	7.93	-5.99	0	2	0	20	296.208	6	↓ MOL2 SDF SMILES Flexibase

69238603

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)	3.14	10.03	-36.55	1	2	1	22	232.347	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	8	-5.79	0	2	0	20	231.339	6	↓ MOL2 SDF SMILES Flexibase

69238604

Analogs

42269054

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)	2.77	8.66	-39.46	1	3	1	31	248.346	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	6.61	-9.57	0	3	0	30	247.338	7	↓ MOL2 SDF SMILES Flexibase

69238605

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)	2.88	9.43	-41.34	1	2	1	22	236.31	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	7.38	-8.83	0	2	0	20	235.302	6	↓ MOL2 SDF SMILES Flexibase

69238606

Analogs

42588189
42588192

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)	3.12	8.8	-34.79	1	3	1	31	262.373	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	6.74	-6.64	0	3	0	30	261.365	7	↓ MOL2 SDF SMILES Flexibase

69238607

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)	3.12	8.69	-34.09	1	3	1	31	262.373	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	6.67	-6.97	0	3	0	30	261.365	7	↓ MOL2 SDF SMILES Flexibase

69238608

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)	3.52	10.17	-33.35	1	2	1	22	246.374	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	8.12	-6.15	0	2	0	20	245.366	6	↓ MOL2 SDF SMILES Flexibase

69238609

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)	3.52	10.07	-32.71	1	2	1	22	246.374	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	8.06	-6.52	0	2	0	20	245.366	6	↓ MOL2 SDF SMILES Flexibase

69238611

Analogs

42587991
42587994

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)	3.72	9.83	-36.69	1	2	1	22	266.792	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.72	7.94	-6.72	0	2	0	20	265.784	6	↓ MOL2 SDF SMILES Flexibase

69238612

Analogs

42587991
42587994

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)	3.72	9.89	-36.9	1	2	1	22	266.792	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.72	7.89	-7.68	0	2	0	20	265.784	6	↓ MOL2 SDF SMILES Flexibase

69238613

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	9.4	-32.15	1	2	1	22	254.3	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.97	7.36	-8.92	0	2	0	20	253.292	6	↓ MOL2 SDF SMILES Flexibase

69238615

Analogs

42588101

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)	3.17	10.5	-37.78	1	3	1	31	262.373	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	8.47	-9.5	0	3	0	30	261.365	7	↓ MOL2 SDF SMILES Flexibase

69238618

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)	3.16	10.03	-36.2	1	2	1	22	232.347	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	7.98	-6.94	0	2	0	20	231.339	6	↓ MOL2 SDF SMILES Flexibase

69238621

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)	3.82	10.46	-38.96	1	2	1	22	344.216	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.82	8.41	-5.8	0	2	0	20	343.208	6	↓ MOL2 SDF SMILES Flexibase

69238623

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)	2.90	9.43	-39.76	1	2	1	22	236.31	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	7.37	-6.48	0	2	0	20	235.302	6	↓ MOL2 SDF SMILES Flexibase

69238625

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)	3.98	10.83	-32.7	1	2	1	22	260.401	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.98	8.79	-5.84	0	2	0	20	259.393	7	↓ MOL2 SDF SMILES Flexibase

69238626

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)	3.98	10.8	-32.97	1	2	1	22	260.401	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.98	8.92	-5.53	0	2	0	20	259.393	7	↓ MOL2 SDF SMILES Flexibase

69238627

Analogs

42588272
42588275

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)	3.32	9.44	-41.51	1	2	1	22	268.327	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	7.55	-7.72	0	2	0	20	267.319	6	↓ MOL2 SDF SMILES Flexibase

69238628

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)	3.32	9.49	-41.73	1	2	1	22	268.327	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	7.5	-8.49	0	2	0	20	267.319	6	↓ MOL2 SDF SMILES Flexibase

69238631

Analogs

42269081

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)	3.56	10.71	-36.52	1	2	1	22	246.374	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	8.68	-5.69	0	2	0	20	245.366	6	↓ MOL2 SDF SMILES Flexibase

69238632

Analogs

42269062

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)	3.56	10.56	-36.02	1	2	1	22	246.374	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	8.52	-7.02	0	2	0	20	245.366	6	↓ MOL2 SDF SMILES Flexibase

69238634

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	7.88	-37.82	2	3	1	42	252.309	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	5.88	-7.06	1	3	0	41	251.301	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	6.88	-46.61	0	3	-1	43	250.293	6	↓ MOL2 SDF SMILES Flexibase

69238635

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)	3.52	9.98	-40.24	1	2	1	22	297.216	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	7.93	-7.94	0	2	0	20	296.208	6	↓ MOL2 SDF SMILES Flexibase

69238637

Analogs

42269042

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)	4.02	10.39	-41.08	1	2	1	22	287.21	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.02	8.33	-7.27	0	2	0	20	286.202	6	↓ MOL2 SDF SMILES Flexibase

69238646

Analogs

42587944
42587946

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)	3.23	9.57	-36.51	1	2	1	22	250.337	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.23	7.51	-5.71	0	2	0	20	249.329	6	↓ MOL2 SDF SMILES Flexibase

69238647

Analogs

42587944
42587946

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)	3.23	9.46	-35.87	1	2	1	22	250.337	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.23	7.44	-6.09	0	2	0	20	249.329	6	↓ MOL2 SDF SMILES Flexibase

69238648

Analogs

42269057

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	10.81	-36.07	1	2	1	22	246.374	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	8.77	-5.93	0	2	0	20	245.366	7	↓ MOL2 SDF SMILES Flexibase

69238651

Analogs

42269070

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	4.99	-41.74	3	4	1	62	250.318	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	3.99	-53.8	1	4	-1	64	248.302	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.17	6	-56.76	2	4	0	65	249.31	6	↓ MOL2 SDF SMILES Flexibase

69238657

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)	2.49	9.75	-44.85	1	3	1	45	243.33	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	7.71	-8.9	0	3	0	44	242.322	6	↓ MOL2 SDF SMILES Flexibase

69238658

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)	3.39	9.87	-40.15	1	2	1	22	252.765	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	7.82	-7.95	0	2	0	20	251.757	6	↓ MOL2 SDF SMILES Flexibase

69238659

Analogs

42269067

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)	3.94	11.25	-36.37	1	2	1	22	260.401	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.94	9.22	-5.7	0	2	0	20	259.393	6	↓ MOL2 SDF SMILES Flexibase

69238660

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)	3.37	9.87	-39.26	1	2	1	22	252.765	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	7.83	-8.14	0	2	0	20	251.757	6	↓ MOL2 SDF SMILES Flexibase

69238661

Analogs

42269086

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	8.68	-37.67	1	3	1	31	248.346	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	6.62	-7.33	0	3	0	30	247.338	7	↓ MOL2 SDF SMILES Flexibase

69238662

Analogs

42269044

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)	2.69	10.08	-48.23	1	5	1	67	263.317	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	8.03	-9.16	0	5	0	66	262.309	7	↓ MOL2 SDF SMILES Flexibase

69238663

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	11.28	-36.05	1	2	1	22	260.401	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.25	9.23	-6.37	0	2	0	20	259.393	7	↓ MOL2 SDF SMILES Flexibase

69238664

Analogs

42588075
42588078

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)	3.60	9.96	-31.56	1	2	1	22	246.374	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	8.63	-5.35	0	2	0	20	245.366	7	↓ MOL2 SDF SMILES Flexibase

69238665

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)	3.60	10.38	-31.7	1	2	1	22	246.374	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	8.09	-6.35	0	2	0	20	245.366	7	↓ MOL2 SDF SMILES Flexibase

69238666

Analogs

42588081

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)	3.12	10.75	-37.6	1	3	1	31	262.373	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	8.72	-9.54	0	3	0	30	261.365	8	↓ MOL2 SDF SMILES Flexibase

69238674

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)	3.50	9.99	-38.96	1	2	1	22	297.216	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	7.93	-7.63	0	2	0	20	296.208	6	↓ MOL2 SDF SMILES Flexibase

69238675

Analogs

42269052
42588278

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)	2.75	9.84	-37.85	1	3	1	31	248.346	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	7.81	-9.59	0	3	0	30	247.338	7	↓ MOL2 SDF SMILES Flexibase

69238676

Analogs

42269064

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)	4.02	10.33	-43.1	1	2	1	22	287.21	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.02	8.27	-7.64	0	2	0	20	286.202	6	↓ MOL2 SDF SMILES Flexibase

69238677

Analogs

42269049

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)	2.67	10.07	-50.97	1	5	1	67	263.317	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.67	8.02	-14.19	0	5	0	66	262.309	7	↓ MOL2 SDF SMILES Flexibase

69238684

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)	2.26	6.53	-39.11	2	3	1	42	234.319	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.26	5.25	-42.84	0	3	-1	43	232.303	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.26	4.47	-8.07	1	3	0	41	233.311	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 264938
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 = 264938 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=264938&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": "264938"        

    });
</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