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

13682217

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A2-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	2350	0.39	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	144	0.48	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	2460	0.39	Binding ≤ 10μM
SC6A2-1-E	Norepinephrine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	800	0.43	Functional ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	666	0.43	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	144	0.48	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	144	0.48	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	2350	0.39	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	2460	0.39	Binding ≤ 10μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	666	0.43	Functional ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	800	0.43	Functional ≤ 10μM

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)	5.11	11.25	-35.15	1	2	1	22	315.264	5	↓ MOL2 SDF SMILES Flexibase

13682220

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A2-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	2350	0.39	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	144	0.48	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	2460	0.39	Binding ≤ 10μM
SC6A2-1-E	Norepinephrine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	800	0.43	Functional ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	666	0.43	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	144	0.48	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	144	0.48	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	2350	0.39	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	2460	0.39	Binding ≤ 10μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	666	0.43	Functional ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	800	0.43	Functional ≤ 10μM

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)	5.11	11.03	-35.08	1	2	1	22	315.264	5	↓ MOL2 SDF SMILES Flexibase

69051537

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.79	11.58	-39.97	1	2	1	22	288.455	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.79	9.37	-6.51	0	2	0	20	287.447	4	↓ MOL2 SDF SMILES Flexibase

62954875

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.72	10.07	-34.95	1	2	1	22	260.401	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.72	7.7	-6.29	0	2	0	20	259.393	4	↓ MOL2 SDF SMILES Flexibase

62954876

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.72	10.1	-35.02	1	2	1	22	260.401	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.72	8.01	-6.74	0	2	0	20	259.393	4	↓ MOL2 SDF SMILES Flexibase

62954887

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.05	9.6	-46.64	1	3	1	31	310.845	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.05	7.41	-9.6	0	3	0	30	309.837	5	↓ MOL2 SDF SMILES Flexibase

62954889

Analogs

10495642

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.14	10.12	-48.72	1	3	1	45	271.384	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.14	7.94	-8.87	0	3	0	44	270.376	4	↓ MOL2 SDF SMILES Flexibase

62954890

Analogs

42447140

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.91	6.9	-42.41	2	3	1	42	262.373	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	5.49	-42.57	0	3	-1	43	260.357	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	4.71	-7.86	1	3	0	41	261.365	4	↓ MOL2 SDF SMILES Flexibase

62954891

Analogs

42447142

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.52	9.79	-45.02	1	2	1	22	264.364	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	7.61	-8.74	0	2	0	20	263.356	4	↓ MOL2 SDF SMILES Flexibase

62954892

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.53	9.12	-48.8	1	3	1	31	294.39	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	6.94	-11.03	0	3	0	30	293.382	5	↓ MOL2 SDF SMILES Flexibase

62954893

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.64	9.87	-47.2	1	2	1	22	282.354	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	7.69	-9.7	0	2	0	20	281.346	4	↓ MOL2 SDF SMILES Flexibase

62954894

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.77	9.38	-36.39	1	3	1	31	290.427	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.77	7.02	-6.63	0	3	0	30	289.419	5	↓ MOL2 SDF SMILES Flexibase

62954895

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.77	9.41	-36.49	1	3	1	31	290.427	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.77	7.26	-6.86	0	3	0	30	289.419	5	↓ MOL2 SDF SMILES Flexibase

62954897

Analogs

42447146

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.15	10.35	-41.43	1	2	1	22	325.27	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.15	8.17	-7.68	0	2	0	20	324.262	4	↓ MOL2 SDF SMILES Flexibase

62954898

Analogs

42447088
34989721
34989722

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.83	10.4	-39.25	1	2	1	22	260.401	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.83	8.22	-6.61	0	2	0	20	259.393	4	↓ MOL2 SDF SMILES Flexibase

62954899

Analogs

10495638

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.44	9.04	-40.96	1	3	1	31	276.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	6.86	-7.14	0	3	0	30	275.392	5	↓ MOL2 SDF SMILES Flexibase

62954900

Analogs

42447098

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.39	9.72	-39.28	1	2	1	22	246.374	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	7.54	-6.69	0	2	0	20	245.366	4	↓ MOL2 SDF SMILES Flexibase

62954901

Analogs

42447153
34989717

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.50	9.8	-43.48	1	2	1	22	264.364	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	7.62	-10.66	0	2	0	20	263.356	4	↓ MOL2 SDF SMILES Flexibase

62954904

Analogs

34989709

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.55	9.79	-43.35	1	2	1	22	264.364	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.55	7.61	-6.43	0	2	0	20	263.356	4	↓ MOL2 SDF SMILES Flexibase

62954905

Analogs

34989731

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.64	9.87	-42.27	1	2	1	22	282.354	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	7.69	-7.88	0	2	0	20	281.346	4	↓ MOL2 SDF SMILES Flexibase

62954907

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.82	10.75	-40.99	1	2	1	22	292.468	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.82	8.55	-6.6	0	2	0	20	291.46	5	↓ MOL2 SDF SMILES Flexibase

62954908

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.97	10.19	-44.1	1	2	1	22	296.381	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.97	8.03	-8.31	0	2	0	20	295.373	4	↓ MOL2 SDF SMILES Flexibase

62954909

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.97	10.22	-44.23	1	2	1	22	296.381	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.97	8.08	-8.34	0	2	0	20	295.373	4	↓ MOL2 SDF SMILES Flexibase

62954910

Analogs

34989718

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.39	10.19	-40.14	1	3	1	31	276.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	8.02	-9.55	0	3	0	30	275.392	5	↓ MOL2 SDF SMILES Flexibase

62954911

Analogs

34989719

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.42	9.02	-42.97	1	3	1	31	276.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	6.84	-9.48	0	3	0	30	275.392	5	↓ MOL2 SDF SMILES Flexibase

62954912

Analogs

42447080

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.02	10.24	-41.73	1	2	1	22	280.819	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.02	8.05	-8.13	0	2	0	20	279.811	4	↓ MOL2 SDF SMILES Flexibase

62954916

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.88	10.13	-38.37	1	2	1	22	278.391	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	7.78	-5.83	0	2	0	20	277.383	4	↓ MOL2 SDF SMILES Flexibase

62954917

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.88	10.17	-38.44	1	2	1	22	278.391	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	8.03	-5.94	0	2	0	20	277.383	4	↓ MOL2 SDF SMILES Flexibase

62954918

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.64	9.85	-49.74	1	2	1	22	282.354	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	7.66	-9.14	0	2	0	20	281.346	4	↓ MOL2 SDF SMILES Flexibase

62954922

Analogs

34989711

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.35	10.44	-52.34	1	5	1	67	291.371	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	8.26	-9.19	0	5	0	66	290.363	5	↓ MOL2 SDF SMILES Flexibase

62954923

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.62	9.76	-34.19	1	2	1	22	282.354	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	7.58	-8.64	0	2	0	20	281.346	4	↓ MOL2 SDF SMILES Flexibase

62954924

Analogs

34989730

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.82	5.35	-44.31	3	4	1	62	278.372	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	4.19	-53.95	1	4	-1	64	276.356	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	3.95	-43.72	1	4	-1	64	276.356	4	↓ MOL2 SDF SMILES Flexibase

62954925

Analogs

34989732

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.42	4.83	-46.77	3	4	1	62	278.372	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	3.58	-44.35	1	4	-1	64	276.356	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	2.65	-10.99	2	4	0	61	277.364	4	↓ MOL2 SDF SMILES Flexibase

62954926

Analogs

42447112

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.79	10.41	-39.04	1	2	1	22	260.401	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.79	8.21	-5.71	0	2	0	20	259.393	4	↓ MOL2 SDF SMILES Flexibase

62954929

Analogs

42447114

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.81	10.39	-39.43	1	2	1	22	260.401	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.81	8.21	-6.7	0	2	0	20	259.393	4	↓ MOL2 SDF SMILES Flexibase

62954930

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.47	8.24	-41.04	2	3	1	42	280.363	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	7.07	-46.12	0	3	-1	43	278.347	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	9.24	-49.92	1	3	0	45	279.355	4	↓ MOL2 SDF SMILES Flexibase

62954940

Analogs

34989715

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.32	10.43	-55.5	1	5	1	67	291.371	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	8.25	-14.2	0	5	0	66	290.363	5	↓ MOL2 SDF SMILES Flexibase

62954948

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.82	10.85	-40.05	1	3	1	31	290.427	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.82	8.67	-9.48	0	3	0	30	289.419	5	↓ MOL2 SDF SMILES Flexibase

62954961

Analogs

10495642

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.48	10.59	-49.22	1	3	1	45	285.411	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.48	8.41	-8.72	0	3	0	44	284.403	5	↓ MOL2 SDF SMILES Flexibase

62954962

Analogs

42447140

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.24	7.37	-42.91	2	3	1	42	276.4	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	5.96	-42.51	0	3	-1	43	274.384	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	5.18	-7.78	1	3	0	41	275.392	5	↓ MOL2 SDF SMILES Flexibase

62954963

Analogs

42447142

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.86	10.26	-45.62	1	2	1	22	278.391	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.86	8.08	-8.58	0	2	0	20	277.383	5	↓ MOL2 SDF SMILES Flexibase

62954964

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.98	10.34	-47.74	1	2	1	22	296.381	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	8.16	-9.59	0	2	0	20	295.373	5	↓ MOL2 SDF SMILES Flexibase

62954968

Analogs

42447098

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.72	10.19	-39.81	1	2	1	22	260.401	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.72	8.01	-6.5	0	2	0	20	259.393	5	↓ MOL2 SDF SMILES Flexibase

62954969

Analogs

42447153
34989717

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.84	10.27	-44.02	1	2	1	22	278.391	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	8.09	-10.5	0	2	0	20	277.383	5	↓ MOL2 SDF SMILES Flexibase

62954971

Analogs

34989709

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.88	10.26	-43.81	1	2	1	22	278.391	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	8.08	-6.3	0	2	0	20	277.383	5	↓ MOL2 SDF SMILES Flexibase

62954972

Analogs

34989731

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.98	10.34	-42.79	1	2	1	22	296.381	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	8.16	-7.69	0	2	0	20	295.373	5	↓ MOL2 SDF SMILES Flexibase

62954973

Analogs

34989718

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.73	10.66	-40.63	1	3	1	31	290.427	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.73	8.49	-9.46	0	3	0	30	289.419	6	↓ MOL2 SDF SMILES Flexibase

62954974

Analogs

34989719

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.75	9.49	-43.5	1	3	1	31	290.427	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.75	7.31	-9.26	0	3	0	30	289.419	6	↓ MOL2 SDF SMILES Flexibase

62954982

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.95	10.23	-34.63	1	2	1	22	296.381	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	8.05	-8.57	0	2	0	20	295.373	5	↓ MOL2 SDF SMILES Flexibase

62954983

Analogs

34989730

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.16	5.82	-44.83	3	4	1	62	292.399	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	4.66	-53.9	1	4	-1	64	290.383	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	4.42	-43.7	1	4	-1	64	290.383	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 6166
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 = 6166 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=6166&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": "6166"        

    });
</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