ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

49552085

Analogs

40918437

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 5), Other	Other	32	0.32	Functional ≤ 10μM
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 5), Other	Other	60	0.31	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643	Z50643	Hepatitis C Virus	32	0.32	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)	1.69	3.38	-29.83	1	10	0	144	495.603	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	2.74	-217.75	0	10	-3	152	493.587	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.69	2.98	-25.55	0	10	0	146	494.595	6	↓ MOL2 SDF SMILES Flexibase

49552086

Analogs

40918437

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 5), Other	Other	9	0.33	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643	Z50643	Hepatitis C Virus	9	0.33	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)	2.01	3.16	-27.1	1	10	0	144	509.63	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	3.12	-218.33	0	10	-3	152	507.614	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	2.84	-23.25	0	10	0	146	508.622	6	↓ MOL2 SDF SMILES Flexibase

49552087

Analogs

40918437

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 5), Other	Other	24	0.31	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643	Z50643	Hepatitis C Virus	24	0.31	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)	2.01	3.7	-23.53	1	10	0	144	509.63	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	3.06	-214.32	0	10	-3	152	507.614	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	3.26	-20.6	0	10	0	146	508.622	6	↓ MOL2 SDF SMILES Flexibase

49552088

Analogs

40916675
40916677

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 5), Other	Other	24	0.31	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643	Z50643	Hepatitis C Virus	24	0.31	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)	2.01	3.92	-28.6	1	10	0	144	509.63	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	3.15	-216.36	0	10	-3	152	507.614	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	3.3	-27.88	1	10	0	144	509.63	6	↓ MOL2 SDF SMILES Flexibase

49552089

Analogs

40916675
40916677

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 5), Other	Other	24	0.31	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643	Z50643	Hepatitis C Virus	24	0.31	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)	2.01	3.18	-27.43	1	10	0	144	509.63	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	3.35	-218.17	0	10	-3	152	507.614	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.01	2.81	-24.56	0	10	0	146	508.622	6	↓ MOL2 SDF SMILES Flexibase

49552090

Analogs

40916675
40916677

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 5), Other	Other	120	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643	Z50643	Hepatitis C Virus	120	0.29	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)	1.18	3.71	-30	1	10	0	144	493.587	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	2.99	-216.68	0	10	-3	152	491.571	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.18	3.29	-25.78	0	10	0	146	492.579	6	↓ MOL2 SDF SMILES Flexibase

49552091

Analogs

40916675
40916677

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 5), Other	Other	120	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643	Z50643	Hepatitis C Virus	120	0.29	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)	1.18	3.68	-24.32	1	10	0	144	493.587	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	3.06	-215.83	0	10	-3	152	491.571	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.18	3.27	-20.17	0	10	0	146	492.579	6	↓ MOL2 SDF SMILES Flexibase

49552092

Analogs

40916675
40916677

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 5), Other	Other	120	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643	Z50643	Hepatitis C Virus	120	0.29	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)	1.18	3.59	-23.87	1	10	0	144	493.587	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	2.94	-213.6	0	10	-3	152	491.571	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.18	2.99	-24.17	1	10	0	144	493.587	6	↓ MOL2 SDF SMILES Flexibase

49552093

Analogs

40916675
40916677

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 5), Other	Other	120	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643	Z50643	Hepatitis C Virus	120	0.29	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)	1.18	3.06	-27.53	1	10	0	144	493.587	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	3.27	-216.57	0	10	-3	152	491.571	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.18	2.69	-24.48	0	10	0	146	492.579	6	↓ MOL2 SDF SMILES Flexibase

49552102

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 5), Other	Other	2100	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643	Z50643	Hepatitis C Virus	2100	0.26	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)	0.42	1.34	-29.76	1	10	0	144	453.522	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	0.68	-215.23	0	10	-3	152	451.506	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.42	0.94	-25.58	0	10	0	146	452.514	4	↓ MOL2 SDF SMILES Flexibase

49552103

Analogs

40915798
40915800

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 5), Other	Other	2100	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643	Z50643	Hepatitis C Virus	2100	0.26	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)	0.42	1.49	-28.57	1	10	0	144	453.522	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	0.72	-213.14	0	10	-3	152	451.506	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.42	1.04	-24.42	0	10	0	146	452.514	4	↓ MOL2 SDF SMILES Flexibase

49552104

Analogs

40915798
40915800

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 5), Other	Other	2100	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643	Z50643	Hepatitis C Virus	2100	0.26	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)	0.42	1.38	-30.27	1	10	0	144	453.522	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	0.91	-215.28	0	10	-3	152	451.506	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.42	0.98	-24.38	0	10	0	146	452.514	4	↓ MOL2 SDF SMILES Flexibase

49552112

Analogs

40915798
40915800

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 5), Other	Other	4300	0.22	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643	Z50643	Hepatitis C Virus	4300	0.22	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)	1.95	3.08	-26.53	1	10	0	144	507.614	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	3.25	-219.22	0	10	-3	152	505.598	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	2.6	-25.91	1	10	0	144	507.614	4	↓ MOL2 SDF SMILES Flexibase

49552113

Analogs

40915798
40915800

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 5), Other	Other	4300	0.22	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643	Z50643	Hepatitis C Virus	4300	0.22	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)	1.95	3.9	-28.01	1	10	0	144	507.614	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	3.2	-217.99	0	10	-3	152	505.598	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	3.48	-23.65	0	10	0	146	506.606	4	↓ MOL2 SDF SMILES Flexibase

49552114

Analogs

40915798
40915800

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 5), Other	Other	4300	0.22	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643	Z50643	Hepatitis C Virus	4300	0.22	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)	1.95	3.18	-26.9	1	10	0	144	507.614	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	3.66	-219.76	0	10	-3	152	505.598	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	2.8	-23.86	0	10	0	146	506.606	4	↓ MOL2 SDF SMILES Flexibase

49552115

Analogs

53122850
40916367

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 5), Other	Other	940	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643	Z50643	Hepatitis C Virus	940	0.26	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)	0.91	2.32	-27.38	1	10	0	144	479.56	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	1.97	-217.2	0	10	-3	152	477.544	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	1.94	-24.27	0	10	0	146	478.552	5	↓ MOL2 SDF SMILES Flexibase

49552116

Analogs

40915798
40915800

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 5), Other	Other	700	0.26	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643	Z50643	Hepatitis C Virus	700	0.26	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)	1.08	2.84	-27.03	1	10	0	144	493.587	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	3.01	-218.43	0	10	-3	152	491.571	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	2.29	-28.22	1	10	0	144	493.587	5	↓ MOL2 SDF SMILES Flexibase

49567616

Analogs

40916675
40916677

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 5), Other	Other	60	0.31	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643	Z50643	Hepatitis C Virus	60	0.31	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)	1.69	3.4	-23.9	1	10	0	144	495.603	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	2.76	-215.24	0	10	-3	152	493.587	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.69	3	-19.92	0	10	0	146	494.595	6	↓ MOL2 SDF SMILES Flexibase

49567617

Analogs

40916675
40916677

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 5), Other	Other	60	0.31	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50643	Z50643	Hepatitis C Virus	60	0.31	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)	1.69	3.43	-30.46	1	10	0	144	495.603	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	2.97	-217.48	0	10	-3	152	493.587	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.69	3.03	-24.27	0	10	0	146	494.595	6	↓ MOL2 SDF SMILES Flexibase

49567685

Analogs

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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)	0.71	1.92	-23.05	1	10	0	144	467.549	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	1.27	-212.96	0	10	-3	152	465.533	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.71	1.48	-20.1	0	10	0	146	466.541	4	↓ MOL2 SDF SMILES Flexibase

49567686

Analogs

53122849
53122852

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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)	0.71	1.92	-29.61	1	10	0	144	467.549	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	1.34	-215.03	0	10	-3	152	465.533	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.71	1.52	-23.51	0	10	0	146	466.541	4	↓ MOL2 SDF SMILES Flexibase

49573663

Analogs

53122849
53122852
40917980
40917981

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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)	1.44	2.46	-26.5	1	10	0	144	493.587	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	2.58	-218.97	0	10	-3	152	491.571	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	2.15	-22.47	0	10	0	146	492.579	4	↓ MOL2 SDF SMILES Flexibase

49573664

Analogs

40917980
40917981

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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)	1.44	3.28	-28.86	1	10	0	144	493.587	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	2.57	-214.98	0	10	-3	152	491.571	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	2.79	-26.44	1	10	0	144	493.587	4	↓ MOL2 SDF SMILES Flexibase

49573665

Analogs

40917980
40917981

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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)	1.44	3.19	-29.75	1	10	0	144	493.587	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	2.97	-219.7	0	10	-3	152	491.571	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	2.8	-23.4	0	10	0	146	492.579	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 587037
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 = 587037 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=587037&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": "587037"        

    });
</script>

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