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

5561606

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl-[(3-fluorophenyl)methylsulfanyl]BLAH ethyl-[(3-fluorophenyl)methylsul…

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)	5.08	0.68	-10.06	0	3	0	38	338.407	4	↓ MOL2 SDF SMILES Flexibase

5561668

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(ethylBLAHyl)sulfanylacetonitrile 2-(ethylBLAHyl)sulfanylacetonitrile

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)	3.13	0.83	-10.68	0	4	0	62	269.329	3	↓ MOL2 SDF SMILES Flexibase

5561992

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-fluoro-4-methyl-phenyl)-2-BLAHylsulfanyl-acetamide N-(3-fluoro-4-methyl-phenyl)-2-B…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.03	-0.28	-17.26	1	5	0	68	367.405	4	↓ MOL2 SDF SMILES Flexibase

5562690

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(ethylBLAHyl)sulfanyl-N-(3-fluoro-4-methyl-phenyl)-acetamide 2-(ethylBLAHyl)sulfanyl-N-(3-flu…

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)	4.69	-0.44	-17.45	1	5	0	68	395.459	5	↓ MOL2 SDF SMILES Flexibase

11539427

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(phenylcarbamoyl)phenyl]methyl [4-(phenylcarbamoyl)phenyl]methyl

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	0.14	-18.17	1	7	0	94	469.522	8	↓ MOL2 SDF SMILES Flexibase

20358376

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(2-ethylbenzofurano[2,3-e]pyrimidin-4-yl)piperazin-1-yl]ethanol 2-[4-(2-ethylbenzofurano[2,3-e]p…

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)	2.11	3.1	-11.89	1	6	0	66	326.4	4	↓ MOL2 SDF SMILES Flexibase

22751607

Analogs

25450797
25450801

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-(benzofurano[2,3-e]pyrimidin-4-ylamino)-1,1,1-trifluoro-2-(5-methyl-2-furyl)butan-2-ol (2S)-4-(benzofurano[2,3-e]pyrimi…

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)	3.64	7.11	-14.84	2	6	0	84	391.349	6	↓ MOL2 SDF SMILES Flexibase

22751610

Analogs

25450797
25450801

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-(benzofurano[2,3-e]pyrimidin-4-ylamino)-1,1,1-trifluoro-2-(5-methyl-2-furyl)butan-2-ol (2R)-4-(benzofurano[2,3-e]pyrimi…

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)	3.64	7.09	-14.76	2	6	0	84	391.349	6	↓ MOL2 SDF SMILES Flexibase

22760519

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (S)-[1-(benzofurano[2,3-e]pyrimidin-4-yl)-4-piperidyl]-phenyl-methanol (S)-[1-(benzofurano[2,3-e]pyrimi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.78	8.8	-11.95	1	5	0	62	359.429	3	↓ MOL2 SDF SMILES Flexibase

22760523

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-[1-(benzofurano[2,3-e]pyrimidin-4-yl)-4-piperidyl]-phenyl-methanol (R)-[1-(benzofurano[2,3-e]pyrimi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.78	8.81	-11.92	1	5	0	62	359.429	3	↓ MOL2 SDF SMILES Flexibase

23035640

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(5-ethyl-2-thienyl)-2-oxo-ethyl] [2-(5-ethyl-2-thienyl)-2-oxo-ethyl]

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)	4.39	12.61	-13.97	0	6	0	82	412.492	8	↓ MOL2 SDF SMILES Flexibase

13544820

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-K80281550-001-01-6 BRD-K80281550-001-01-6

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)	3.27	4.29	-58.39	0	5	-1	75	308.342	3	↓ MOL2 SDF SMILES Flexibase

57916152

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]-3H-benzofuro[3,2-d]pyrimidin-4-one 2-[(1-ethylbenzimidazol-2-yl)sul…

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)	4.42	7.4	-58.68	0	6	-1	80	375.433	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	9.36	-24.08	1	6	0	77	376.441	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.96	10.31	-44.44	2	6	1	78	377.449	4	↓ MOL2 SDF SMILES Flexibase

57916707

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-3H-benzofuro[3,2-d]pyrimidin-4-one 2-[[4-(2,2-difluoroethyl)piperaz…

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	3.75	-56.04	1	6	0	70	348.353	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	1.45	-60.72	0	6	-1	68	347.345	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	6.4	-57.84	2	6	1	67	349.361	4	↓ MOL2 SDF SMILES Flexibase

539007

Analogs

5184798
6555994
6555996

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-2-[(2-ethylbenzofuro[3,2-d]pyrimidin-4-yl)amino]-3-methyl-valerate (2S,3R)-2-[(2-ethylbenzofuro[3,2…

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)	2.01	9.43	-55.06	1	6	-1	91	326.376	6	↓ MOL2 SDF SMILES Flexibase

539427

Analogs

3166477

Draw Identity 99% 90% 80% 70%

Popular Name: benzofuro[3,2-d]pyrimidin-4-yl-[(1S)-1-methylpropyl]amine benzofuro[3,2-d]pyrimidin-4-yl-[…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.15	-0.28	-8.15	1	4	0	50	241.294	3	↓ MOL2 SDF SMILES Flexibase

539477

Analogs

4106800

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(benzofuro[3,2-d]pyrimidin-4-ylthio)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]acetamide 2-(benzofuro[3,2-d]pyrimidin-4-y…

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)	2.16	-3.72	-13.95	1	6	0	77	343.408	5	↓ MOL2 SDF SMILES Flexibase

539554

Analogs

5189409

Draw Identity 99% 90% 80% 70%

Popular Name: (2-ethylbenzofuro[3,2-d]pyrimidin-4-yl)-[(1R)-1-phenylethyl]amine (2-ethylbenzofuro[3,2-d]pyrimidi…

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	-0.35	-9	1	4	0	50	317.392	4	↓ MOL2 SDF SMILES Flexibase

539676

Analogs

6554936

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(2-phenylbenzofuro[3,2-d]pyrimidin-4-yl)amino]butan-1-ol (2R)-2-[(2-phenylbenzofuro[3,2-d…

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)	4.29	-2.62	-11.48	2	5	0	71	333.391	5	↓ MOL2 SDF SMILES Flexibase

540180

Analogs

5215425

Draw Identity 99% 90% 80% 70%

Popular Name: 3-hydroxy-2-(methylBLAHyl)amino-butanoic 3-hydroxy-2-(methylBLAHyl)amino-…

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)	-0.46	-3.71	-51.24	2	7	-1	111	300.294	4	↓ MOL2 SDF SMILES Flexibase

540442

Analogs

540443

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(benzofuro[3,2-d]pyrimidin-4-yl)pipecolinate (2S)-1-(benzofuro[3,2-d]pyrimidi…

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)	0.87	-1.46	-59.41	0	6	-1	82	296.306	2	↓ MOL2 SDF SMILES Flexibase

540443

Analogs

540442

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(benzofuro[3,2-d]pyrimidin-4-yl)pipecolinate (2R)-1-(benzofuro[3,2-d]pyrimidi…

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)	0.87	-1.46	-59.4	0	6	-1	82	296.306	2	↓ MOL2 SDF SMILES Flexibase

540956

Analogs

4301917

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(ethylBLAHyl)pyrrolidine-2-carboxylic 1-(ethylBLAHyl)pyrrolidine-2-car…

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)	1.03	-1.65	-61.26	0	6	-1	82	310.333	3	↓ MOL2 SDF SMILES Flexibase

541014

Analogs

5156467

Draw Identity 99% 90% 80% 70%

Popular Name: 8-bromo-4-[(2R)-2-methylpiperidino]benzofuro[3,2-d]pyrimidine 8-bromo-4-[(2R)-2-methylpiperidi…

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	-2.5	-6.61	0	4	0	42	346.228	1	↓ MOL2 SDF SMILES Flexibase

541480

Analogs

5159452

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(2-methylbenzofuro[3,2-d]pyrimidin-4-yl)amino]butan-1-ol (2R)-2-[(2-methylbenzofuro[3,2-d…

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)	2.27	-3.22	-9.9	2	5	0	71	271.32	4	↓ MOL2 SDF SMILES Flexibase

541500

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-benzofuro[3,2-d]pyrimidine 4-(3,4-dihydro-1H-isoquinolin-2-…

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)	3.67	-1.53	-9.75	0	4	0	42	315.376	1	↓ MOL2 SDF SMILES Flexibase

542618

Analogs

542619
17919013

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2R,6R)-2,6-dimethylmorpholino]-2-ethyl-benzofuro[3,2-d]pyrimidine 4-[(2R,6R)-2,6-dimethylmorpholin…

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)	3.42	-2	-8.78	0	5	0	51	311.385	2	↓ MOL2 SDF SMILES Flexibase

542619

Analogs

17919013
542618

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2S,6S)-2,6-dimethylmorpholino]-2-ethyl-benzofuro[3,2-d]pyrimidine 4-[(2S,6S)-2,6-dimethylmorpholin…

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)	3.42	-2.01	-8.84	0	5	0	51	311.385	2	↓ MOL2 SDF SMILES Flexibase

542830

Analogs

542831
12568576
12870484
12870487
25151571

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2R,6R)-2,6-dimethylmorpholino]benzofuro[3,2-d]pyrimidine 4-[(2R,6R)-2,6-dimethylmorpholin…

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)	2.76	-1.84	-8.45	0	5	0	51	283.331	1	↓ MOL2 SDF SMILES Flexibase

542831

Analogs

12568576
12870484
12870487
25151571
25151575

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2S,6S)-2,6-dimethylmorpholino]benzofuro[3,2-d]pyrimidine 4-[(2S,6S)-2,6-dimethylmorpholin…

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)	2.76	8.17	-8.75	0	5	0	51	283.331	1	↓ MOL2 SDF SMILES Flexibase

542851

Analogs

2554468

Draw Identity 99% 90% 80% 70%

Popular Name: (2-ethylbenzofuro[3,2-d]pyrimidin-4-yl)-[[(2S)-tetrahydrofuran-2-yl]methyl]amine (2-ethylbenzofuro[3,2-d]pyrimidi…

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)	2.98	-2.72	-10.07	1	5	0	60	297.358	4	↓ MOL2 SDF SMILES Flexibase

4171573

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-K30883861-001-01-4 BRD-K30883861-001-01-4

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)	2.02	7.12	-49.4	0	5	-1	79	273.293	3	↓ MOL2 SDF SMILES Flexibase

69573228

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[(3-methyl-2-thienyl)methyl]benzofuro[3,2-d]pyrimidin-4-amine N-methyl-N-[(3-methyl-2-thienyl)…

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)	3.86	10.54	-10.25	0	4	0	42	309.394	3	↓ MOL2 SDF SMILES Flexibase

55157333

Analogs

4301917

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(2-ethylbenzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic (2R)-1-(2-ethylbenzofuro[3,2-d]p…

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)	1.03	9.71	-32.88	1	6	0	83	311.341	3	↓ MOL2 SDF SMILES Flexibase

55157334

Analogs

4301917

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(2-ethylbenzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic (2S)-1-(2-ethylbenzofuro[3,2-d]p…

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)	1.03	9.56	-30.19	1	6	0	83	311.341	3	↓ MOL2 SDF SMILES Flexibase

69705019

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[3-(2-pyridyl)-1,2,4-oxadiazol-5-yl]methyl]benzofuro[3,2-d]pyrimidin-4-amine N-[[3-(2-pyridyl)-1,2,4-oxadiazo…

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)	2.31	5.57	-15.04	1	8	0	103	344.334	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	6.12	-39.59	2	8	1	104	345.342	4	↓ MOL2 SDF SMILES Flexibase

55530586

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(benzofuro[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide 2-[4-(benzofuro[3,2-d]pyrimidin-…

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	10.46	-14.76	1	7	0	74	415.497	5	↓ MOL2 SDF SMILES Flexibase

55565638

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]benzofuro[3,2-d]pyrimidine 4-[4-[(4-chlorophenyl)methyl]pip…

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)	4.16	10.69	-9.54	0	5	0	45	378.863	3	↓ MOL2 SDF SMILES Flexibase

55565665

Analogs

4301582

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(2-methylbenzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic (2R)-1-(2-methylbenzofuro[3,2-d]…

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)	0.46	9.1	-33.51	1	6	0	83	297.314	2	↓ MOL2 SDF SMILES Flexibase

55565668

Analogs

4301582

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(2-methylbenzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic (2S)-1-(2-methylbenzofuro[3,2-d]…

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)	0.46	8.95	-30.51	1	6	0	83	297.314	2	↓ MOL2 SDF SMILES Flexibase

55565694

Analogs

4302467

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic (2R)-1-(benzofuro[3,2-d]pyrimidi…

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)	0.37	9.15	-33.77	1	6	0	83	283.287	2	↓ MOL2 SDF SMILES Flexibase

55565697

Analogs

4302467

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic (2S)-1-(benzofuro[3,2-d]pyrimidi…

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)	0.37	9	-31.15	1	6	0	83	283.287	2	↓ MOL2 SDF SMILES Flexibase

69808766

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-nitro-1,2,4-triazol-1-yl)methyl]-3H-benzofuro[3,2-d]pyrimidin-4-one 2-[(3-nitro-1,2,4-triazol-1-yl)m…

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)	1.37	6.48	-64.85	0	10	-1	139	311.237	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	9.17	-31.4	1	10	0	135	312.245	3	↓ MOL2 SDF SMILES Flexibase

69845027

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[(1S,2R)-1-methyl-2-methylsulfonyl-propyl]benzofuro[3,2-d]pyrimidin-4-amine N-methyl-N-[(1S,2R)-1-methyl-2-m…

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)	2.28	7.01	-17.37	0	6	0	76	333.413	4	↓ MOL2 SDF SMILES Flexibase

69845028

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[(1R,2R)-1-methyl-2-methylsulfonyl-propyl]benzofuro[3,2-d]pyrimidin-4-amine N-methyl-N-[(1R,2R)-1-methyl-2-m…

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)	2.28	7.12	-21.57	0	6	0	76	333.413	4	↓ MOL2 SDF SMILES Flexibase

69845029

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[(1S,2S)-1-methyl-2-methylsulfonyl-propyl]benzofuro[3,2-d]pyrimidin-4-amine N-methyl-N-[(1S,2S)-1-methyl-2-m…

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)	2.28	7.1	-21.08	0	6	0	76	333.413	4	↓ MOL2 SDF SMILES Flexibase

69845030

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[(1R,2S)-1-methyl-2-methylsulfonyl-propyl]benzofuro[3,2-d]pyrimidin-4-amine N-methyl-N-[(1R,2S)-1-methyl-2-m…

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)	2.28	7.18	-17.54	0	6	0	76	333.413	4	↓ MOL2 SDF SMILES Flexibase

69891529

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(4-oxo-3H-benzofuro[3,2-d]pyrimidin-2-yl)methylsulfanyl]-1-propyl-benzimidazole-5-sulfonamide 2-[(4-oxo-3H-benzofuro[3,2-d]pyr…

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	3.09	-62.66	2	9	-1	140	468.54	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.14	5.07	-30	3	9	0	137	469.548	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	6.02	-56.27	4	9	1	138	470.556	6	↓ MOL2 SDF SMILES Flexibase

69896456

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[[2-(benzofuro[3,2-d]pyrimidin-4-ylamino)ethylamino]-hydroxy-methylene]pyridin-3-one (2Z)-2-[[2-(benzofuro[3,2-d]pyri…

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)	1.78	0.9	-13.82	3	8	0	117	349.35	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	1.68	-48.76	2	8	-1	119	348.342	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	2.05	-36.87	4	8	1	118	350.358	5	↓ MOL2 SDF SMILES Flexibase

69949283

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-benzofuro[3,2-d]pyrimidin-4-one 2-[[4-(2-methoxyphenyl)-1,2,4-tr…

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	7.88	-61.5	0	8	-1	102	404.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	9.86	-26.56	1	8	0	99	405.439	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1465
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 = 1465 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1465&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": "1465"        

    });
</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