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

50905975

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	7.38	-92.05	4	4	2	50	252.406	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	5.14	-26	3	4	1	48	251.398	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	7.25	-37.58	3	4	1	48	251.398	4	↓ MOL2 SDF SMILES Flexibase

50905992

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)	2.71	8.14	-90.52	3	4	2	36	266.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	5.77	-6.21	1	4	0	33	264.417	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	8.01	-37.12	2	4	1	34	265.425	5	↓ MOL2 SDF SMILES Flexibase

50905995

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	8.63	-36.35	2	4	1	34	279.452	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	6.38	-5.54	1	4	0	33	278.444	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.09	8.76	-90.9	3	4	2	36	280.46	6	↓ MOL2 SDF SMILES Flexibase

50905996

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)	3.59	9.39	-36.51	2	4	1	34	293.479	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.59	7.14	-5.23	1	4	0	33	292.471	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	9.52	-91.84	3	4	2	36	294.487	7	↓ MOL2 SDF SMILES Flexibase

71524277

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)	0.38	6.39	-56.57	2	6	0	83	295.383	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.38	4.17	-49.73	1	6	-1	81	294.375	4	↓ MOL2 SDF SMILES Flexibase

71576092

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)	-1.17	-0.46	-66.64	4	7	0	109	254.29	4	↓ MOL2 SDF SMILES Flexibase

53651053

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)	0.82	5.15	-39.36	2	4	1	38	237.371	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.82	7	-115.5	3	4	2	39	238.379	5	↓ MOL2 SDF SMILES Flexibase

53651055

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)	0.82	5.1	-43.41	2	4	1	38	237.371	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.82	7	-118.96	3	4	2	39	238.379	5	↓ MOL2 SDF SMILES Flexibase

53651864

Analogs

43967184
43967186
43967265
43967266
43967267

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)	1.47	5.64	-37.96	2	4	1	38	251.398	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	7.5	-114.86	3	4	2	39	252.406	5	↓ MOL2 SDF SMILES Flexibase

53651866

Analogs

43967184
43967186
43967265
43967266
43967267

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)	1.47	5.58	-41.54	2	4	1	38	251.398	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	7.54	-117.07	3	4	2	39	252.406	5	↓ MOL2 SDF SMILES Flexibase

53652897

Analogs

43967184
43967186
43967265
43967266
43967267

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)	1.98	6.05	-35.87	2	4	1	38	265.425	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	7.92	-112.34	3	4	2	39	266.433	5	↓ MOL2 SDF SMILES Flexibase

53652900

Analogs

43967184
43967186
43967265
43967266
43967267

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)	1.98	6.05	-39.77	2	4	1	38	265.425	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	7.94	-116.01	3	4	2	39	266.433	5	↓ MOL2 SDF SMILES Flexibase

53653280

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)	1.57	6.6	-40.08	2	4	1	38	265.425	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	8.44	-118.29	3	4	2	39	266.433	6	↓ MOL2 SDF SMILES Flexibase

53653284

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)	1.57	6.47	-43.45	2	4	1	38	265.425	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	8.46	-122.67	3	4	2	39	266.433	6	↓ MOL2 SDF SMILES Flexibase

53653813

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)	0.43	4.3	-43.92	2	5	1	47	267.397	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	2.97	-6.47	1	5	0	42	266.389	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.43	6.12	-120.24	3	5	2	48	268.405	7	↓ MOL2 SDF SMILES Flexibase

53653816

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)	0.43	4.23	-39.35	2	5	1	47	267.397	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	2.52	-6.3	1	5	0	42	266.389	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.43	6.17	-114.33	3	5	2	48	268.405	7	↓ MOL2 SDF SMILES Flexibase

53654424

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)	1.08	5.38	-42.26	2	4	1	38	251.398	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	7.6	-104.33	3	4	2	39	252.406	6	↓ MOL2 SDF SMILES Flexibase

53654427

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)	1.08	5.38	-41.44	2	4	1	38	251.398	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	7.6	-103.53	3	4	2	39	252.406	6	↓ MOL2 SDF SMILES Flexibase

53655040

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)	1.20	5.27	-43.51	2	4	1	38	251.398	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	7.48	-106.12	3	4	2	39	252.406	6	↓ MOL2 SDF SMILES Flexibase

53655045

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)	1.20	5.26	-42.73	2	4	1	38	251.398	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	7.5	-105.4	3	4	2	39	252.406	6	↓ MOL2 SDF SMILES Flexibase

53655048

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)	1.58	6.13	-43.25	2	4	1	38	265.425	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.58	8.35	-106.18	3	4	2	39	266.433	7	↓ MOL2 SDF SMILES Flexibase

53655052

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)	1.58	6.13	-42.39	2	4	1	38	265.425	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.58	8.35	-105.35	3	4	2	39	266.433	7	↓ MOL2 SDF SMILES Flexibase

53655998

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)	1.35	5.03	-41.24	2	4	1	38	251.398	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.35	7.26	-103.72	3	4	2	39	252.406	5	↓ MOL2 SDF SMILES Flexibase

53656003

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)	1.35	5.04	-40.53	2	4	1	38	251.398	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.35	7.27	-103.22	3	4	2	39	252.406	5	↓ MOL2 SDF SMILES Flexibase

53656009

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)	1.73	5.89	-40.19	2	4	1	38	265.425	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	8.11	-103.04	3	4	2	39	266.433	6	↓ MOL2 SDF SMILES Flexibase

53656013

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)	1.73	5.88	-41.1	2	4	1	38	265.425	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	8.11	-104.01	3	4	2	39	266.433	6	↓ MOL2 SDF SMILES Flexibase

53657533

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)	2.24	6.31	-38.84	2	4	1	38	279.452	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	8.54	-102.47	3	4	2	39	280.46	6	↓ MOL2 SDF SMILES Flexibase

53657537

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)	2.24	6.29	-39.66	2	4	1	38	279.452	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	8.53	-103.29	3	4	2	39	280.46	6	↓ MOL2 SDF SMILES Flexibase

53658151

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)	1.45	5.96	-43.45	2	4	1	38	265.425	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	8.18	-107.17	3	4	2	39	266.433	6	↓ MOL2 SDF SMILES Flexibase

53658157

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)	1.45	5.96	-42.67	2	4	1	38	265.425	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	8.19	-106.34	3	4	2	39	266.433	6	↓ MOL2 SDF SMILES Flexibase

53658159

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)	1.82	6.81	-42.43	2	4	1	38	279.452	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	9.05	-106.35	3	4	2	39	280.46	7	↓ MOL2 SDF SMILES Flexibase

53658163

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)	1.82	6.81	-43.25	2	4	1	38	279.452	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	9.04	-107.16	3	4	2	39	280.46	7	↓ MOL2 SDF SMILES Flexibase

53658798

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)	0.31	3.64	-42.08	2	5	1	47	267.397	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.31	4.46	-39.47	2	5	1	44	267.397	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.31	5.88	-104.02	3	5	2	48	268.405	7	↓ MOL2 SDF SMILES Flexibase

53658801

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)	0.31	3.63	-42.8	2	5	1	47	267.397	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.31	4.57	-40.03	2	5	1	44	267.397	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.31	5.87	-105.24	3	5	2	48	268.405	7	↓ MOL2 SDF SMILES Flexibase

53658807

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)	0.69	4.5	-41.78	2	5	1	47	281.424	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.69	5.31	-39.41	2	5	1	44	281.424	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.69	6.74	-103.99	3	5	2	48	282.432	8	↓ MOL2 SDF SMILES Flexibase

53658811

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)	0.69	4.5	-42.57	2	5	1	47	281.424	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.69	5.44	-39.88	2	5	1	44	281.424	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.69	6.73	-105.29	3	5	2	48	282.432	8	↓ MOL2 SDF SMILES Flexibase

53659218

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)	0.70	6.76	-99.76	3	4	2	39	238.379	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	4.52	-41.5	2	4	1	38	237.371	5	↓ MOL2 SDF SMILES Flexibase

53659577

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)	1.20	7.51	-101.58	3	4	2	39	252.406	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	5.27	-42.41	2	4	1	38	251.398	6	↓ MOL2 SDF SMILES Flexibase

53660646

Analogs

44517170
44517172
44517917

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)	1.86	7.7	-98.99	3	4	2	39	266.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	5.46	-39.05	2	4	1	38	265.425	5	↓ MOL2 SDF SMILES Flexibase

53660648

Analogs

44512393
44512395
44517168
44517915
44517916

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)	2.24	8.56	-99.35	3	4	2	39	280.46	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	6.32	-39.05	2	4	1	38	279.452	6	↓ MOL2 SDF SMILES Flexibase

53660863

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)	1.45	8.2	-102.32	3	4	2	39	266.433	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.45	5.96	-42.41	2	4	1	38	265.425	6	↓ MOL2 SDF SMILES Flexibase

53661048

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)	0.31	5.88	-99.32	3	5	2	48	268.405	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.31	3.65	-41.48	2	5	1	47	267.397	7	↓ MOL2 SDF SMILES Flexibase

36754420

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)	0.41	1.76	-44.89	3	4	1	49	243.762	2	↓ MOL2 SDF SMILES Flexibase

37083058

Analogs

42473002
42473005
20075309
22762986
22762990

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)	0.88	2.98	-47.46	3	4	1	49	237.371	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.88	4.53	-125.19	4	4	2	50	238.379	4	↓ MOL2 SDF SMILES Flexibase

37083059

Analogs

42473002
42473005
20075309
22762986
22762990

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)	0.88	3.07	-49.6	3	4	1	49	237.371	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.88	5.05	-119.79	4	4	2	50	238.379	4	↓ MOL2 SDF SMILES Flexibase

62844004

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)	0.76	7.69	-63.15	1	5	0	62	251.33	4	↓ MOL2 SDF SMILES Flexibase

62844257

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)	1.40	7.56	-58.67	1	5	0	62	285.775	3	↓ MOL2 SDF SMILES Flexibase

62846250

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)	1.09	8.19	-62.67	1	5	0	62	265.357	5	↓ MOL2 SDF SMILES Flexibase

62846512

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)	1.74	8.11	-44.27	1	5	0	62	299.802	4	↓ MOL2 SDF SMILES Flexibase

62846665

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)	0.72	7.3	-62.6	1	5	0	62	251.33	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16484
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 = 16484 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16484&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": "16484"        

    });
</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