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

750406

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-chloro-6-[(3S)-4-(3-fluorobenzoyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N-isobutyl-acetami 2-[[4-chloro-6-[(3S)-4-(3-fluoro…

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)	3.89	10.03	-14.26	1	7	0	78	480.009	7	↓ MOL2 SDF SMILES Flexibase

750408

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-chloro-6-[(3R)-4-(3-fluorobenzoyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N-isobutyl-acetami 2-[[4-chloro-6-[(3R)-4-(3-fluoro…

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)	3.89	10.3	-13.11	1	7	0	78	480.009	7	↓ MOL2 SDF SMILES Flexibase

750413

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-chloro-6-[(3S)-4-(3-fluorobenzoyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N-isopropyl-acetam 2-[[4-chloro-6-[(3S)-4-(3-fluoro…

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)	3.44	9.32	-14.6	1	7	0	78	465.982	6	↓ MOL2 SDF SMILES Flexibase

750414

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-chloro-6-[(3R)-4-(3-fluorobenzoyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N-isopropyl-acetam 2-[[4-chloro-6-[(3R)-4-(3-fluoro…

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)	3.44	9.59	-13.44	1	7	0	78	465.982	6	↓ MOL2 SDF SMILES Flexibase

750470

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-chloro-6-[(3S)-4-(3-fluorobenzoyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N,N-diethyl-acetam 2-[[4-chloro-6-[(3S)-4-(3-fluoro…

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)	3.76	11.61	-14.47	0	7	0	70	480.009	7	↓ MOL2 SDF SMILES Flexibase

750473

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-chloro-6-[(3R)-4-(3-fluorobenzoyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N,N-diethyl-acetam 2-[[4-chloro-6-[(3R)-4-(3-fluoro…

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)	3.76	11.8	-17.02	0	7	0	70	480.009	7	↓ MOL2 SDF SMILES Flexibase

750531

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-chloro-6-[(3S)-4-(3-fluorobenzoyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N,N-dipropyl-aceta 2-[[4-chloro-6-[(3S)-4-(3-fluoro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.76	13.12	-14.02	0	7	0	70	508.063	9	↓ MOL2 SDF SMILES Flexibase

750534

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-chloro-6-[(3R)-4-(3-fluorobenzoyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N,N-dipropyl-aceta 2-[[4-chloro-6-[(3R)-4-(3-fluoro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.76	13.32	-16.56	0	7	0	70	508.063	9	↓ MOL2 SDF SMILES Flexibase

750582

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-chloro-6-[(3R)-4-(3-fluorobenzoyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N-[(1S)-1,2-dimeth 2-[[4-chloro-6-[(3R)-4-(3-fluoro…

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)	4.22	11.09	-13.12	1	7	0	78	494.036	7	↓ MOL2 SDF SMILES Flexibase

751468

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(4-benzoyl-3-methyl-piperazin-1-yl)-6-chloro-pyrimidin-2-yl]sulfanylacetic 2-[4-(4-benzoyl-3-methyl-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)	2.76	-3.74	-52.87	0	7	-1	89	405.887	5	↓ MOL2 SDF SMILES Flexibase

751477

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-chloro-6-[(3S)-4-(4-fluorobenzoyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]acetate 2-[[4-chloro-6-[(3S)-4-(4-fluoro…

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)	2.93	10.06	-46.66	0	7	-1	89	423.877	5	↓ MOL2 SDF SMILES Flexibase

751479

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-chloro-6-[(3R)-4-(4-fluorobenzoyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]acetate 2-[[4-chloro-6-[(3R)-4-(4-fluoro…

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)	2.93	10.39	-47.34	0	7	-1	89	423.877	5	↓ MOL2 SDF SMILES Flexibase

751496

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-chloro-6-[(3S)-4-(3-fluorobenzoyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]acetate 2-[[4-chloro-6-[(3S)-4-(3-fluoro…

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	10.06	-47.76	0	7	-1	89	423.877	5	↓ MOL2 SDF SMILES Flexibase

751498

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-chloro-6-[(3R)-4-(3-fluorobenzoyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]acetate 2-[[4-chloro-6-[(3R)-4-(3-fluoro…

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	10.33	-48.15	0	7	-1	89	423.877	5	↓ MOL2 SDF SMILES Flexibase

751502

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-chloro-6-[(3S)-4-m-anisoyl-3-methyl-piperazino]pyrimidin-2-yl]thio]acetate 2-[[4-chloro-6-[(3S)-4-m-anisoyl…

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)	2.80	7.29	-55.92	0	8	-1	99	435.913	6	↓ MOL2 SDF SMILES Flexibase

751504

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-chloro-6-[(3R)-4-m-anisoyl-3-methyl-piperazino]pyrimidin-2-yl]thio]acetate 2-[[4-chloro-6-[(3R)-4-m-anisoyl…

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)	2.80	7.26	-56.19	0	8	-1	99	435.913	6	↓ MOL2 SDF SMILES Flexibase

751522

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-chloro-6-[(3S)-4-(2-chlorobenzoyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]acetate 2-[[4-chloro-6-[(3S)-4-(2-chloro…

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	10.49	-48.06	0	7	-1	89	440.332	5	↓ MOL2 SDF SMILES Flexibase

751524

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-chloro-6-[(3R)-4-(2-chlorobenzoyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]acetate 2-[[4-chloro-6-[(3R)-4-(2-chloro…

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	10.8	-48.82	0	7	-1	89	440.332	5	↓ MOL2 SDF SMILES Flexibase

751529

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-chloro-6-[(3S)-4-(4-chlorobenzoyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]acetate 2-[[4-chloro-6-[(3S)-4-(4-chloro…

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)	3.44	10.52	-46.33	0	7	-1	89	440.332	5	↓ MOL2 SDF SMILES Flexibase

751530

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-chloro-6-[(3R)-4-(4-chlorobenzoyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]acetate 2-[[4-chloro-6-[(3R)-4-(4-chloro…

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)	3.44	10.84	-47.01	0	7	-1	89	440.332	5	↓ MOL2 SDF SMILES Flexibase

751534

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)-piperazin-1-yl]-pyrimidin-2-yl]sulfanylacetic 2-[4-chloro-6-[3-methyl-4-(4-met…

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)	3.21	-3.41	-52.84	0	7	-1	89	419.914	5	↓ MOL2 SDF SMILES Flexibase

751536

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)-piperazin-1-yl]-pyrimidin-2-yl]sulfanylacetic 2-[4-chloro-6-[3-methyl-4-(4-met…

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)	3.21	-3.42	-52.57	0	7	-1	89	419.914	5	↓ MOL2 SDF SMILES Flexibase

751554

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-chloro-6-[(3S)-4-(2-fluorobenzoyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]acetate 2-[[4-chloro-6-[(3S)-4-(2-fluoro…

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	8.04	-57.52	0	7	-1	89	423.877	5	↓ MOL2 SDF SMILES Flexibase

751556

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-chloro-6-[(3R)-4-(2-fluorobenzoyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]acetate 2-[[4-chloro-6-[(3R)-4-(2-fluoro…

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	8.03	-57.52	0	7	-1	89	423.877	5	↓ MOL2 SDF SMILES Flexibase

751559

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-chloro-6-[(3S)-4-(4-chlorobenzoyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N,N-diethyl-acetam 2-[[4-chloro-6-[(3S)-4-(4-chloro…

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)	4.30	12.06	-12.47	0	7	0	70	496.464	7	↓ MOL2 SDF SMILES Flexibase

751562

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-chloro-6-[3-methyl-4-(4-tert-butylbenzoyl)-piperazin-1-yl]-pyrimidin-2-yl]sulfanylacetic 2-[4-chloro-6-[3-methyl-4-(4-ter…

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)	4.47	-2.59	-52.09	0	7	-1	89	461.995	6	↓ MOL2 SDF SMILES Flexibase

751564

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-chloro-6-[3-methyl-4-(4-tert-butylbenzoyl)-piperazin-1-yl]-pyrimidin-2-yl]sulfanylacetic 2-[4-chloro-6-[3-methyl-4-(4-ter…

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)	4.47	-2.58	-52.31	0	7	-1	89	461.995	6	↓ MOL2 SDF SMILES Flexibase

751565

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-chloro-6-[(3R)-4-(4-chlorobenzoyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N,N-diethyl-acetam 2-[[4-chloro-6-[(3R)-4-(4-chloro…

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)	4.30	12.25	-14.6	0	7	0	70	496.464	7	↓ MOL2 SDF SMILES Flexibase

751610

Analogs

35727927
35727929

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-chloro-6-[(3S)-4-(4-chlorobenzoyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N,N-dipropyl-aceta 2-[[4-chloro-6-[(3S)-4-(4-chloro…

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)	5.30	13.58	-12.03	0	7	0	70	524.518	9	↓ MOL2 SDF SMILES Flexibase

751612

Analogs

35727927
35727929

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-chloro-6-[(3R)-4-(4-chlorobenzoyl)-3-methyl-piperazino]pyrimidin-2-yl]thio]-N,N-dipropyl-aceta 2-[[4-chloro-6-[(3R)-4-(4-chloro…

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)	5.30	13.77	-14.13	0	7	0	70	524.518	9	↓ MOL2 SDF SMILES Flexibase

33223776

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-iodo-3-methyl-phenyl)-[4-(2-isopropyl-6-methyl-pyrimidin-4-yl)piperazin-1-yl]methanone (2-iodo-3-methyl-phenyl)-[4-(2-i…

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)	3.71	10.41	-37.88	1	5	1	51	465.359	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.71	10.04	-13.04	0	5	0	49	464.351	3	↓ MOL2 SDF SMILES Flexibase

33223778

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-chloro-2-iodo-phenyl)-[4-(2-isopropyl-6-methyl-pyrimidin-4-yl)piperazin-1-yl]methanone (5-chloro-2-iodo-phenyl)-[4-(2-i…

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)	3.96	10.3	-35.55	1	5	1	51	485.777	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	9.92	-10.22	0	5	0	49	484.769	3	↓ MOL2 SDF SMILES Flexibase

12223613

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(6-methoxy-2-methyl-pyrimidin-4-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone [4-(6-methoxy-2-methyl-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)	1.21	-3.36	-14.36	0	7	0	68	342.399	4	↓ MOL2 SDF SMILES Flexibase

12223614

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(6-methoxy-2-methyl-pyrimidin-4-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone [4-(6-methoxy-2-methyl-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)	1.23	-3.32	-12.3	0	7	0	68	342.399	4	↓ MOL2 SDF SMILES Flexibase

12223615

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,4-dimethoxyphenyl)-[4-(6-methoxy-2-methyl-pyrimidin-4-yl)piperazin-1-yl]methanone (3,4-dimethoxyphenyl)-[4-(6-meth…

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	-2.99	-13.9	0	8	0	77	372.425	5	↓ MOL2 SDF SMILES Flexibase

12223617

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,3-dimethoxyphenyl)-[4-(6-methoxy-2-methyl-pyrimidin-4-yl)piperazin-1-yl]methanone (2,3-dimethoxyphenyl)-[4-(6-meth…

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)	1.55	-2.62	-15.6	0	8	0	77	372.425	5	↓ MOL2 SDF SMILES Flexibase

12223618

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3,5-dimethoxyphenyl)-[4-(6-methoxy-2-methyl-pyrimidin-4-yl)piperazin-1-yl]methanone (3,5-dimethoxyphenyl)-[4-(6-meth…

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)	1.22	-3.32	-12.77	0	8	0	77	372.425	5	↓ MOL2 SDF SMILES Flexibase

12223620

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(6-methoxy-2-methyl-pyrimidin-4-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone [4-(6-methoxy-2-methyl-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)	0.81	-2.56	-14.25	0	9	0	86	402.451	6	↓ MOL2 SDF SMILES Flexibase

12223621

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-fluorophenyl)-[4-(6-methoxy-2-methyl-pyrimidin-4-yl)piperazin-1-yl]methanone (2-fluorophenyl)-[4-(6-methoxy-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)	1.29	-2.68	-15.32	0	6	0	59	330.363	3	↓ MOL2 SDF SMILES Flexibase

12223623

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-fluorophenyl)-[4-(6-methoxy-2-methyl-pyrimidin-4-yl)piperazin-1-yl]methanone (3-fluorophenyl)-[4-(6-methoxy-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)	1.32	-2.63	-13.52	0	6	0	59	330.363	3	↓ MOL2 SDF SMILES Flexibase

12223624

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-fluorophenyl)-[4-(6-methoxy-2-methyl-pyrimidin-4-yl)piperazin-1-yl]methanone (4-fluorophenyl)-[4-(6-methoxy-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)	1.34	-2.59	-10.69	0	6	0	59	330.363	3	↓ MOL2 SDF SMILES Flexibase

12223626

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-chlorophenyl)-[4-(6-methoxy-2-methyl-pyrimidin-4-yl)piperazin-1-yl]methanone (2-chlorophenyl)-[4-(6-methoxy-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)	1.81	-3.52	-12.18	0	6	0	59	346.818	3	↓ MOL2 SDF SMILES Flexibase

12223627

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3-chlorophenyl)-[4-(6-methoxy-2-methyl-pyrimidin-4-yl)piperazin-1-yl]methanone (3-chlorophenyl)-[4-(6-methoxy-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)	1.83	-3.49	-11.2	0	6	0	59	346.818	3	↓ MOL2 SDF SMILES Flexibase

12223628

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2,6-difluorophenyl)-[4-(6-methoxy-2-methyl-pyrimidin-4-yl)piperazin-1-yl]methanone (2,6-difluorophenyl)-[4-(6-metho…

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)	1.41	-1.78	-14.2	0	6	0	59	348.353	3	↓ MOL2 SDF SMILES Flexibase

12223629

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-chloro-6-fluoro-phenyl)-[4-(6-methoxy-2-methyl-pyrimidin-4-yl)piperazin-1-yl]methanone (2-chloro-6-fluoro-phenyl)-[4-(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)	1.92	-2.71	-12.94	0	6	0	59	364.808	3	↓ MOL2 SDF SMILES Flexibase

12223631

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(6-methoxy-2-methyl-pyrimidin-4-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone [4-(6-methoxy-2-methyl-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)	2.03	-1.43	-15.79	0	6	0	59	380.37	4	↓ MOL2 SDF SMILES Flexibase

12223632

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(6-methoxy-2-methyl-pyrimidin-4-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone [4-(6-methoxy-2-methyl-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)	2.05	-1.2	-13.86	0	6	0	59	380.37	4	↓ MOL2 SDF SMILES Flexibase

12223634

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(6-methoxy-2-methyl-pyrimidin-4-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone [4-(6-methoxy-2-methyl-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)	2.07	-1.19	-11.06	0	6	0	59	380.37	4	↓ MOL2 SDF SMILES Flexibase

12223645

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-chloro-4-fluoro-phenyl)-[4-(6-methoxy-2-methyl-pyrimidin-4-yl)piperazin-1-yl]methanone (2-chloro-4-fluoro-phenyl)-[4-(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)	1.95	-2.74	-11.82	0	6	0	59	364.808	3	↓ MOL2 SDF SMILES Flexibase

12223646

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5-chloro-2-methoxy-phenyl)-[4-(6-methoxy-2-methyl-pyrimidin-4-yl)piperazin-1-yl]methanone (5-chloro-2-methoxy-phenyl)-[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)	2.39	-3.25	-12.48	0	7	0	68	376.844	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 993
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 = 993 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=993&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": "993"        

    });
</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