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

58536608

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(E)-3-(5-chloro-2-thienyl)-3-oxo-prop-1-enyl]benzonitrile 3-[(E)-3-(5-chloro-2-thienyl)-3-…

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)	4.24	9.39	-9.33	0	2	0	41	273.744	3	↓ MOL2 SDF SMILES Flexibase

55040743

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-3-[4-(cyanomethoxy)phenyl]-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile (Z)-3-[4-(cyanomethoxy)phenyl]-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)	3.65	9.18	-13.81	0	4	0	74	308.362	5	↓ MOL2 SDF SMILES Flexibase

55040816

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[2-(difluoromethoxy)-3-ethoxy-phenyl]-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile (E)-3-[2-(difluoromethoxy)-3-eth…

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)	4.38	9.39	-9.09	0	4	0	59	363.385	7	↓ MOL2 SDF SMILES Flexibase

55040817

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-3-[2-(difluoromethoxy)-3-ethoxy-phenyl]-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile (Z)-3-[2-(difluoromethoxy)-3-eth…

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)	4.38	9.72	-9.57	0	4	0	59	363.385	7	↓ MOL2 SDF SMILES Flexibase

55040854

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-2-(3-methylthiophene-2-carbonyl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile (Z)-2-(3-methylthiophene-2-carbo…

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)	3.80	9.99	-7.93	0	3	0	50	307.374	5	↓ MOL2 SDF SMILES Flexibase

55040855

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-2-(3-methylthiophene-2-carbonyl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile (E)-2-(3-methylthiophene-2-carbo…

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)	3.80	9.67	-8.46	0	3	0	50	307.374	5	↓ MOL2 SDF SMILES Flexibase

55040882

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-3-(4-isopropoxy-3-methoxy-phenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile (Z)-3-(4-isopropoxy-3-methoxy-ph…

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)	4.20	9.96	-9.55	0	4	0	59	341.432	6	↓ MOL2 SDF SMILES Flexibase

55040883

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(4-isopropoxy-3-methoxy-phenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile (E)-3-(4-isopropoxy-3-methoxy-ph…

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)	4.20	9.58	-8.99	0	4	0	59	341.432	6	↓ MOL2 SDF SMILES Flexibase

55040898

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile (Z)-3-[4-[2-cyanoethyl(methyl)am…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.37	11	-11.48	0	4	0	68	335.432	6	↓ MOL2 SDF SMILES Flexibase

55040899

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile (E)-3-[4-[2-cyanoethyl(methyl)am…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.37	10.68	-12.81	0	4	0	68	335.432	6	↓ MOL2 SDF SMILES Flexibase

55040908

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(Z)-2-cyano-3-(3-methyl-2-thienyl)-3-oxo-prop-1-enyl]phenoxy]acetic 2-[2-[(Z)-2-cyano-3-(3-methyl-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)	2.88	10.04	-47.22	0	5	-1	90	326.353	6	↓ MOL2 SDF SMILES Flexibase

65999457

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-3-(4-prop-2-ynoxyphenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile (Z)-3-(4-prop-2-ynoxyphenyl)-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)	3.65	9.28	-9.29	0	3	0	50	293.347	5	↓ MOL2 SDF SMILES Flexibase

65999602

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-3-(3,4-diethoxyphenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile (Z)-3-(3,4-diethoxyphenyl)-2-(3-…

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	10.22	-9.56	0	4	0	59	341.432	7	↓ MOL2 SDF SMILES Flexibase

65999603

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-2-(3-methylthiophene-2-carbonyl)-3-(4-prop-2-ynoxyphenyl)prop-2-enenitrile (Z)-2-(3-methylthiophene-2-carbo…

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	9.95	-9.82	0	3	0	50	307.374	5	↓ MOL2 SDF SMILES Flexibase

67427968

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-3-(3-fluoro-4-methyl-phenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile (Z)-3-(3-fluoro-4-methyl-phenyl)…

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)	3.97	9.19	-6.69	0	2	0	41	271.316	3	↓ MOL2 SDF SMILES Flexibase

70089956

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-methyl-2-thienyl)-3-(p-tolyl)propane-1,3-dione 1-(3-methyl-2-thienyl)-3-(p-toly…

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)	4.79	7.77	-8.73	0	2	0	40	257.334	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	10.49	-14.91	0	2	0	34	258.342	4	↓ MOL2 SDF SMILES Flexibase

48984698

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-3-(4-methoxy-3,5-dimethyl-phenyl)-1-(2-thienyl)prop-2-en-1-one (Z)-3-(4-methoxy-3,5-dimethyl-ph…

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)	4.52	9.13	-9.2	0	2	0	26	272.369	4	↓ MOL2 SDF SMILES Flexibase

48984701

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(4-methoxy-3,5-dimethyl-phenyl)-1-(2-thienyl)prop-2-en-1-one (E)-3-(4-methoxy-3,5-dimethyl-ph…

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)	4.52	9.12	-7.82	0	2	0	26	272.369	4	↓ MOL2 SDF SMILES Flexibase

48985207

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(4-methoxy-3,5-dimethyl-phenyl)-1-(5-methyl-2-thienyl)prop-2-en-1-one (E)-3-(4-methoxy-3,5-dimethyl-ph…

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)	4.74	10.1	-7.75	0	2	0	26	286.396	4	↓ MOL2 SDF SMILES Flexibase

49274762

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-1-(5-bromo-2-thienyl)-3-(4-prop-2-ynoxyphenyl)prop-2-en-1-one (E)-1-(5-bromo-2-thienyl)-3-(4-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)	4.86	9.9	-7.77	0	2	0	26	347.233	5	↓ MOL2 SDF SMILES Flexibase

49274765

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(4-prop-2-ynoxyphenyl)-1-(2-thienyl)prop-2-en-1-one (E)-3-(4-prop-2-ynoxyphenyl)-1-(…

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)	3.93	9.19	-9.55	0	2	0	26	268.337	5	↓ MOL2 SDF SMILES Flexibase

49274771

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-1-(5-chloro-2-thienyl)-3-(4-prop-2-ynoxyphenyl)prop-2-en-1-one (E)-1-(5-chloro-2-thienyl)-3-(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)	4.73	9.79	-7.81	0	2	0	26	302.782	5	↓ MOL2 SDF SMILES Flexibase

49274782

Analogs

36611174

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-1-(5-methyl-2-thienyl)-3-(4-prop-2-ynoxyphenyl)prop-2-en-1-one (E)-1-(5-methyl-2-thienyl)-3-(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)	4.15	9.99	-9.5	0	2	0	26	282.364	5	↓ MOL2 SDF SMILES Flexibase

49371780

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(2-bromo-4-hydroxy-5-methoxy-phenyl)-1-(5-bromo-2-thienyl)prop-2-en-1-one (E)-3-(2-bromo-4-hydroxy-5-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)	4.54	6.79	-8.23	1	3	0	47	418.106	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.54	7.71	-42.66	0	3	-1	49	417.098	4	↓ MOL2 SDF SMILES Flexibase

49371783

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-1-(5-bromo-2-thienyl)-3-(3-chloro-4-hydroxy-phenyl)prop-2-en-1-one (E)-1-(5-bromo-2-thienyl)-3-(3-c…

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	6.83	-6.55	1	2	0	37	343.629	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.03	7.6	-37.94	0	2	-1	40	342.621	3	↓ MOL2 SDF SMILES Flexibase

49371802

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(3,5-dichloro-2-methoxy-phenyl)-1-(2-thienyl)prop-2-en-1-one (E)-3-(3,5-dichloro-2-methoxy-ph…

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)	4.80	8.93	-7.08	0	2	0	26	313.205	4	↓ MOL2 SDF SMILES Flexibase

49371804

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(4-chloro-3-fluoro-phenyl)-1-(2-thienyl)prop-2-en-1-one (E)-3-(4-chloro-3-fluoro-phenyl)…

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)	4.48	8.97	-8.3	0	1	0	17	266.724	3	↓ MOL2 SDF SMILES Flexibase

49371826

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(2-bromo-4-hydroxy-5-methoxy-phenyl)-1-(5-chloro-2-thienyl)prop-2-en-1-one (E)-3-(2-bromo-4-hydroxy-5-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)	4.41	6.68	-8.31	1	3	0	47	373.655	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.41	7.61	-42.72	0	3	-1	49	372.647	4	↓ MOL2 SDF SMILES Flexibase

49371828

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(3-chloro-4-hydroxy-phenyl)-1-(5-chloro-2-thienyl)prop-2-en-1-one (E)-3-(3-chloro-4-hydroxy-phenyl…

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)	4.90	6.72	-6.58	1	2	0	37	299.178	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.90	7.5	-37.96	0	2	-1	40	298.17	3	↓ MOL2 SDF SMILES Flexibase

49371984

Analogs

7211654

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-3-(3,5-dimethylphenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile (Z)-3-(3,5-dimethylphenyl)-2-(th…

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)	4.26	9.81	-6.46	0	2	0	41	267.353	3	↓ MOL2 SDF SMILES Flexibase

49371990

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(4-chloro-3-fluoro-phenyl)-1-(5-methyl-2-thienyl)prop-2-en-1-one (E)-3-(4-chloro-3-fluoro-phenyl)…

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)	4.70	9.78	-8.18	0	1	0	17	280.751	3	↓ MOL2 SDF SMILES Flexibase

49371993

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(3,5-dimethylphenyl)-1-(5-methyl-2-thienyl)prop-2-en-1-one (E)-3-(3,5-dimethylphenyl)-1-(5-…

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	10.53	-6.98	0	1	0	17	256.37	3	↓ MOL2 SDF SMILES Flexibase

49372006

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(E)-3-(4-chloro-3-fluoro-phenyl)prop-2-enoyl]thiophene-2-carboxylic 5-[(E)-3-(4-chloro-3-fluoro-phen…

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	9.73	-45.84	0	3	-1	57	309.725	4	↓ MOL2 SDF SMILES Flexibase

49372009

Analogs

7333328

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(E)-3-(3,5-dimethylphenyl)prop-2-enoyl]thiophene-2-carboxylic 5-[(E)-3-(3,5-dimethylphenyl)pro…

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)	4.35	10.48	-44.31	0	3	-1	57	285.344	4	↓ MOL2 SDF SMILES Flexibase

49372065

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-3-(4-chloro-3-fluoro-phenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile (Z)-3-(4-chloro-3-fluoro-phenyl)…

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)	4.58	9.72	-7.42	0	2	0	41	305.761	3	↓ MOL2 SDF SMILES Flexibase

49372068

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-3-(3,5-dimethylphenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile (Z)-3-(3,5-dimethylphenyl)-2-(3-…

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)	4.64	10.47	-6.3	0	2	0	41	281.38	3	↓ MOL2 SDF SMILES Flexibase

49372072

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-3-(3-chloro-4-hydroxy-phenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile (Z)-3-(3-chloro-4-hydroxy-phenyl…

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)	4.20	6.88	-8.18	1	3	0	61	303.77	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.20	7.66	-42.48	0	3	-1	64	302.762	3	↓ MOL2 SDF SMILES Flexibase

49391225

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-3-(4-chloro-3-fluoro-phenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile (Z)-3-(4-chloro-3-fluoro-phenyl)…

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)	4.20	9.07	-7.56	0	2	0	41	291.734	3	↓ MOL2 SDF SMILES Flexibase

49391229

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-3-(3-chloro-4-hydroxy-phenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile (Z)-3-(3-chloro-4-hydroxy-phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.82	6.23	-8.37	1	3	0	61	289.743	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.82	7	-42.94	0	3	-1	64	288.735	3	↓ MOL2 SDF SMILES Flexibase

37307163

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(5-methyl-2-thienyl)-3-(p-tolyl)propane-1,3-dione 1-(5-methyl-2-thienyl)-3-(p-toly…

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)	4.64	7.91	-8.9	0	2	0	40	257.334	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	10.73	-15.69	0	2	0	34	258.342	4	↓ MOL2 SDF SMILES Flexibase

49524953

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-1-(5-chloro-2-thienyl)-3-(2,4-difluorophenyl)prop-2-en-1-one (E)-1-(5-chloro-2-thienyl)-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)	4.59	9.11	-6.93	0	1	0	17	284.714	3	↓ MOL2 SDF SMILES Flexibase

49524954

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-1-(5-chloro-2-thienyl)-3-(4-methyl-3-nitro-phenyl)prop-2-en-1-one (E)-1-(5-chloro-2-thienyl)-3-(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)	4.85	10.34	-10.85	0	4	0	63	307.758	4	↓ MOL2 SDF SMILES Flexibase

49525058

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(3-bromo-4-hydroxy-phenyl)-1-(5-chloro-2-thienyl)prop-2-en-1-one (E)-3-(3-bromo-4-hydroxy-phenyl)…

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	6.84	-6.49	1	2	0	37	343.629	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.03	7.61	-37.11	0	2	-1	40	342.621	3	↓ MOL2 SDF SMILES Flexibase

49525178

Analogs

7211566

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-3-(3-bromophenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile (Z)-3-(3-bromophenyl)-2-(thiophe…

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	9.11	-6.07	0	2	0	41	318.195	3	↓ MOL2 SDF SMILES Flexibase

49537148

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-1-(5-bromo-2-thienyl)-3-(3-nitrophenyl)prop-2-en-1-one (Z)-1-(5-bromo-2-thienyl)-3-(3-n…

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)	4.58	9.82	-8.79	0	4	0	63	338.182	4	↓ MOL2 SDF SMILES Flexibase

49537149

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-1-(5-bromo-2-thienyl)-3-(4-nitrophenyl)prop-2-en-1-one (Z)-1-(5-bromo-2-thienyl)-3-(4-n…

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)	4.60	9.83	-10.66	0	4	0	63	338.182	4	↓ MOL2 SDF SMILES Flexibase

49537150

Analogs

4317030

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-1-(5-bromo-2-thienyl)-3-(4-fluorophenyl)prop-2-en-1-one (Z)-1-(5-bromo-2-thienyl)-3-(4-f…

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)	4.81	9.18	-6.73	0	1	0	17	311.175	3	↓ MOL2 SDF SMILES Flexibase

49537151

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-1-(5-bromo-2-thienyl)-3-(2-methoxyphenyl)prop-2-en-1-one (Z)-1-(5-bromo-2-thienyl)-3-(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)	4.47	8.47	-6.2	0	2	0	26	323.211	4	↓ MOL2 SDF SMILES Flexibase

49537152

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-1-(5-bromo-2-thienyl)-3-(4-chloro-3-nitro-phenyl)prop-2-en-1-one (Z)-1-(5-bromo-2-thienyl)-3-(4-c…

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)	5.21	10.2	-9.57	0	4	0	63	372.627	4	↓ MOL2 SDF SMILES Flexibase

49537154

Analogs

38001987
38001989

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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)	4.81	9.76	-10.42	0	3	0	43	351.221	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 173058
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 = 173058 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=173058&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": "173058"        

    });
</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