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

59815750

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.49	9.51	-111.96	0	9	-2	129	527.001	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.49	8.64	-65.45	1	9	-1	127	528.009	8	↓ MOL2 SDF SMILES Flexibase

59815754

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.49	9.56	-109.07	0	9	-2	129	527.001	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.49	8.68	-63.08	1	9	-1	127	528.009	8	↓ MOL2 SDF SMILES Flexibase

59815863

Analogs

16915212

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)	2.51	9.84	-110.33	0	9	-2	129	527.001	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	8.96	-64.1	1	9	-1	127	528.009	9	↓ MOL2 SDF SMILES Flexibase

59815964

Analogs

16914057
16914061
16917123
16917129

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)	2.64	9.69	-67.81	1	9	-1	127	521.618	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	10.57	-118.57	0	9	-2	129	520.61	9	↓ MOL2 SDF SMILES Flexibase

59815970

Analogs

16914057
16914061
16917123
16917129

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)	2.64	9.7	-65.45	1	9	-1	127	521.618	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	10.59	-115.69	0	9	-2	129	520.61	9	↓ MOL2 SDF SMILES Flexibase

59815975

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.87	10.42	-112.23	0	9	-2	129	541.028	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	9.54	-65.75	1	9	-1	127	542.036	9	↓ MOL2 SDF SMILES Flexibase

59815978

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.87	10.43	-109.37	0	9	-2	129	541.028	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.87	9.55	-63.56	1	9	-1	127	542.036	9	↓ MOL2 SDF SMILES Flexibase

59816158

Analogs

16912781
16912777

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)	2.69	9.9	-73.28	1	9	-1	127	521.618	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	10.79	-129.09	0	9	-2	129	520.61	10	↓ MOL2 SDF SMILES Flexibase

59816164

Analogs

16912781
16912777

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)	2.69	9.86	-66.05	1	9	-1	127	521.618	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	10.74	-121.22	0	9	-2	129	520.61	10	↓ MOL2 SDF SMILES Flexibase

59816173

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)	3.14	10.58	-73.04	1	9	-1	127	535.645	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.14	11.46	-129.51	0	9	-2	129	534.637	10	↓ MOL2 SDF SMILES Flexibase

59816177

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)	3.14	10.53	-65.83	1	9	-1	127	535.645	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.14	11.42	-121.47	0	9	-2	129	534.637	10	↓ MOL2 SDF SMILES Flexibase

59816182

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)	3.37	11.31	-122.63	0	9	-2	129	555.055	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	10.43	-70.19	1	9	-1	127	556.063	10	↓ MOL2 SDF SMILES Flexibase

59816185

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)	3.37	11.26	-114.7	0	9	-2	129	555.055	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	10.39	-63.6	1	9	-1	127	556.063	10	↓ MOL2 SDF SMILES Flexibase

59816278

Analogs

16912073
16919787

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)	2.55	9.39	-62.39	1	9	-1	127	521.618	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	10.28	-115.67	0	9	-2	129	520.61	10	↓ MOL2 SDF SMILES Flexibase

59816282

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.78	10.12	-109.31	0	9	-2	129	541.028	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	9.24	-60.23	1	9	-1	127	542.036	10	↓ MOL2 SDF SMILES Flexibase

13680672

Analogs

1300993
6142027

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
Q8JXU8-2-V	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral	Viruses	1500	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8JXU8_9HEPC	Q8JXU8	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc	1500	0.33	Binding ≤ 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)	3.24	8.19	-60.17	0	5	-1	70	409.921	4	↓ MOL2 SDF SMILES Flexibase

13680677

Analogs

5378115
1214149

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
Q8JXU8-2-V	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral	Viruses	10000	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8JXU8_9HEPC	Q8JXU8	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc	10000	0.28	Binding ≤ 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)	3.01	7.22	-13.97	1	5	0	68	390.511	4	↓ MOL2 SDF SMILES Flexibase

13680679

Analogs

3964806

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)	2.98	7.21	-13.7	1	5	0	68	390.511	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	8.09	-61.22	0	5	-1	70	389.503	4	↓ MOL2 SDF SMILES Flexibase

13680681

Analogs

15986554
1300997

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
Q8JXU8-2-V	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral	Viruses	5000	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8JXU8_9HEPC	Q8JXU8	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc	5000	0.29	Binding ≤ 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)	2.62	5.85	-15.29	1	6	0	77	406.51	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	6.74	-62.41	0	6	-1	79	405.502	5	↓ MOL2 SDF SMILES Flexibase

13680684

Analogs

16909629
16909631
16909633

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
Q8JXU8-2-V	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral	Viruses	5000	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8JXU8_9HEPC	Q8JXU8	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc	5000	0.29	Binding ≤ 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)	2.59	5.85	-15.65	1	6	0	77	406.51	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	6.73	-65.12	0	6	-1	79	405.502	5	↓ MOL2 SDF SMILES Flexibase

13680689

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
Q8JXU8-2-V	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral	Viruses	6500	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8JXU8_9HEPC	Q8JXU8	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc	6500	0.29	Binding ≤ 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)	2.68	6.84	-14.61	1	5	0	68	394.474	4	↓ MOL2 SDF SMILES Flexibase

13680692

Analogs

5378115
1231002

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
Q8JXU8-2-V	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral	Viruses	900	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8JXU8_9HEPC	Q8JXU8	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc	900	0.33	Binding ≤ 1μM
Q8JXU8_9HEPC	Q8JXU8	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc	900	0.33	Binding ≤ 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)	2.31	7.18	-20.92	1	6	0	92	401.494	4	↓ MOL2 SDF SMILES Flexibase

13680695

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
Q8JXU8-2-V	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral	Viruses	1000	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8JXU8_9HEPC	Q8JXU8	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc	1000	0.30	Binding ≤ 1μM
Q8JXU8_9HEPC	Q8JXU8	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc	1000	0.30	Binding ≤ 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)	3.46	7.76	-17.61	1	5	0	68	444.481	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	8.68	-60.03	0	5	-1	70	443.473	5	↓ MOL2 SDF SMILES Flexibase

13680698

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
Q8JXU8-2-V	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral	Viruses	1000	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8JXU8_9HEPC	Q8JXU8	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc	1000	0.32	Binding ≤ 1μM
Q8JXU8_9HEPC	Q8JXU8	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc	1000	0.32	Binding ≤ 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)	3.33	8.24	-57.39	0	5	-1	70	427.911	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	7.33	-16.58	1	5	0	68	428.919	4	↓ MOL2 SDF SMILES Flexibase

13680701

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
Q8JXU8-2-V	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral	Viruses	200	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8JXU8_9HEPC	Q8JXU8	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc	200	0.36	Binding ≤ 1μM
Q8JXU8_9HEPC	Q8JXU8	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc	200	0.36	Binding ≤ 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)	3.85	8.65	-57.25	0	5	-1	70	444.366	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.85	7.73	-16	1	5	0	68	445.374	4	↓ MOL2 SDF SMILES Flexibase

13680703

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
Q8JXU8-2-V	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral	Viruses	3000	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8JXU8_9HEPC	Q8JXU8	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc	3000	0.30	Binding ≤ 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)	2.82	6.91	-13.9	1	5	0	68	412.464	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.82	7.81	-55.9	0	5	-1	70	411.456	4	↓ MOL2 SDF SMILES Flexibase

13680706

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
Q8JXU8-2-V	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral	Viruses	1700	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8JXU8_9HEPC	Q8JXU8	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc	1700	0.31	Binding ≤ 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)	2.82	7.81	-58.83	0	5	-1	70	411.456	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.82	6.9	-14.6	1	5	0	68	412.464	4	↓ MOL2 SDF SMILES Flexibase

13680709

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
Q8JXU8-2-V	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral	Viruses	1900	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8JXU8_9HEPC	Q8JXU8	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc	1900	0.30	Binding ≤ 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)	2.91	7.87	-54.48	0	5	-1	70	429.446	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	6.96	-15.28	1	5	0	68	430.454	4	↓ MOL2 SDF SMILES Flexibase

13680712

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
Q8JXU8-2-V	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral	Viruses	1000	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8JXU8_9HEPC	Q8JXU8	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc	1000	0.31	Binding ≤ 1μM
Q8JXU8_9HEPC	Q8JXU8	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc	1000	0.31	Binding ≤ 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)	2.91	7.86	-59.07	0	5	-1	70	429.446	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	6.95	-19.03	1	5	0	68	430.454	4	↓ MOL2 SDF SMILES Flexibase

13680714

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
Q8JXU8-2-V	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral	Viruses	200	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8JXU8_9HEPC	Q8JXU8	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc	200	0.35	Binding ≤ 1μM
Q8JXU8_9HEPC	Q8JXU8	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc	200	0.35	Binding ≤ 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)	2.91	7.87	-56.03	0	5	-1	70	429.446	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	6.96	-14.55	1	5	0	68	430.454	4	↓ MOL2 SDF SMILES Flexibase

13680716

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
Q8JXU8-2-V	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral	Viruses	8000	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8JXU8_9HEPC	Q8JXU8	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc	8000	0.27	Binding ≤ 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)	3.39	7.76	-13.69	1	5	0	68	404.538	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	8.65	-61.5	0	5	-1	70	403.53	4	↓ MOL2 SDF SMILES Flexibase

13680727

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)	4.01	7.8	-16.1	1	5	0	68	463.364	4	↓ MOL2 SDF SMILES Flexibase

13680730

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)	3.96	7.69	-20.54	1	5	0	68	463.364	4	↓ MOL2 SDF SMILES Flexibase

13680733

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)	4.29	8.41	-18.19	1	5	0	68	459.401	4	↓ MOL2 SDF SMILES Flexibase

13680734

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	7.03	-19.6	1	6	0	77	475.4	5	↓ MOL2 SDF SMILES Flexibase

13680736

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)	3.90	7.03	-18.15	1	6	0	77	475.4	5	↓ MOL2 SDF SMILES Flexibase

13680738

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)	4.52	8.25	-15.99	1	5	0	68	479.819	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 195806
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 = 195806 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=195806&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": "195806"        

    });
</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