ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36215469

Analogs

36215479
36215489
36215499
36215506
36221452

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRM-4-E	Mu-type Opioid Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	57	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.6	0.40	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.6	0.40	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)	-0.25	3.51	-94.29	4	9	0	133	445.468	3	↓ MOL2 SDF SMILES Flexibase

36215471

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRM-4-E	Mu-type Opioid Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	48	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	1.4	0.39	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	1.4	0.39	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)	0.31	4.44	-96.94	4	9	0	133	443.452	3	↓ MOL2 SDF SMILES Flexibase

36215473

Analogs

36215476

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRM-4-E	Mu-type Opioid Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	37	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.98	0.39	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.98	0.39	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)	-0.97	0.59	-101.76	6	10	0	165	447.44	3	↓ MOL2 SDF SMILES Flexibase

36215476

Analogs

36221452
36221454
36215473

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRM-4-E	Mu-type Opioid Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	37	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.98	0.39	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.98	0.39	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)	-0.97	-0.6	-84.16	6	10	0	165	447.44	3	↓ MOL2 SDF SMILES Flexibase

36215479

Analogs

36215489
36215499
36215506
36221452
36221454

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRM-4-E	Mu-type Opioid Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	85	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	85	0.29	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	5702	0.22	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)	-0.42	4.79	-95.87	4	10	0	142	475.494	4	↓ MOL2 SDF SMILES Flexibase

36215484

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRM-4-E	Mu-type Opioid Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	168	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.51	0.43	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.51	0.43	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)	1.82	8.94	-93.46	2	7	0	92	413.47	3	↓ MOL2 SDF SMILES Flexibase

36215486

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRM-4-E	Mu-type Opioid Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	10	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.2	0.39	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.2	0.39	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)	-0.08	3.01	-90.08	5	10	0	153	487.505	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.08	1.64	-58.41	4	10	-1	152	486.497	5	↓ MOL2 SDF SMILES Flexibase

36215489

Analogs

36215499
36215506
36221452
36221454
43888391

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	190	0.29	Binding ≤ 10μM
OPRM-4-E	Mu-type Opioid Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	26	0.32	Binding ≤ 10μM
OPRM-4-E	Mu-type Opioid Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	72	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_PIG	P79291	Delta Opioid Receptor, Pig	190	0.29	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	190	0.29	Binding ≤ 1μM
OPRM_MOUSE	P42866	Mu Opioid Receptor, Mouse	72.3	0.30	Binding ≤ 1μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	72.3	0.30	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	1.5	0.37	Binding ≤ 1μM
OPRD_PIG	P79291	Delta Opioid Receptor, Pig	190	0.29	Binding ≤ 10μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	190	0.29	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	1.5	0.37	Binding ≤ 10μM
OPRM_MOUSE	P42866	Mu Opioid Receptor, Mouse	72.3	0.30	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	72.3	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)	-0.73	1.79	-92.32	5	10	0	153	461.467	3	↓ MOL2 SDF SMILES Flexibase

36215495

Analogs

42878694

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRM-4-E	Mu-type Opioid Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	5	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.28	0.42	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.28	0.42	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)	-0.60	-1.65	-59.21	6	9	1	133	448.492	3	↓ MOL2 SDF SMILES Flexibase

36215496

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRM-4-E	Mu-type Opioid Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	3	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	178	0.30	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	178	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)	0.65	5.45	-98.26	3	8	0	113	427.453	3	↓ MOL2 SDF SMILES Flexibase

36215499

Analogs

36215506
36221452
36221454
43888391
48998947

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRM-4-E	Mu-type Opioid Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	4	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.1	0.39	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	0.1	0.39	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)	0.14	4.7	-94.78	5	10	0	153	501.532	5	↓ MOL2 SDF SMILES Flexibase

36215502

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRM-4-E	Mu-type Opioid Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	33	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	33	0.29	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	1622	0.23	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)	-2.39	3.19	-89.95	5	12	-1	193	504.468	5	↓ MOL2 SDF SMILES Flexibase

36215506

Analogs

43888391
48998947
49793146
36215489

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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)	0.44	4.51	-94.05	4	9	0	133	431.441	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.44	2.28	-58.36	3	9	-1	132	430.433	3	↓ MOL2 SDF SMILES Flexibase

36215695

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	15	0.42	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	15	0.42	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	15	0.42	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	15	0.42	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	15	0.42	Binding ≤ 1μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	15	0.42	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	15	0.42	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	15	0.42	Binding ≤ 1μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	15	0.42	Binding ≤ 10μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	15	0.42	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	15	0.42	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	15	0.42	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)	1.12	1.22	-45.44	4	6	1	83	422.299	2	↓ MOL2 SDF SMILES Flexibase

13544552

Analogs

44607983

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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)	1.81	6.39	-59.41	2	5	1	60	328.388	2	↓ MOL2 SDF SMILES Flexibase

2577033

Analogs

40554761
40555085
40555086
40608850
40608853

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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)	1.41	4.59	-48.65	2	4	1	43	300.378	1	↓ MOL2 SDF SMILES Flexibase

37250136

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)	1.41	4.29	-51.95	2	4	1	43	300.378	1	↓ MOL2 SDF SMILES Flexibase

49358967

Analogs

36221939

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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)	0.90	9.24	-99.68	1	8	0	106	469.515	5	↓ MOL2 SDF SMILES Flexibase

49359102

Analogs

3976913

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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)	-0.51	6.96	-86.72	1	8	0	106	435.498	5	↓ MOL2 SDF SMILES Flexibase

49359106

Analogs

3976913

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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)	-0.51	7	-92.8	1	8	0	106	435.498	5	↓ MOL2 SDF SMILES Flexibase

49378176

Analogs

3976913

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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)	0.07	7.52	-87.27	1	8	0	106	449.525	5	↓ MOL2 SDF SMILES Flexibase

49378178

Analogs

3976913

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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)	0.07	7.55	-92.99	1	8	0	106	449.525	5	↓ MOL2 SDF SMILES Flexibase

49378181

Analogs

5699861

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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)	-1.22	2.18	-95.55	2	7	0	100	365.407	2	↓ MOL2 SDF SMILES Flexibase

49378188

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)	-1.42	5.54	-87.12	1	8	0	106	407.444	4	↓ MOL2 SDF SMILES Flexibase

49378191

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)	-1.42	5.57	-92.77	1	8	0	106	407.444	4	↓ MOL2 SDF SMILES Flexibase

49525736

Analogs

5699861

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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)	-0.92	4.34	-93.89	1	7	0	89	379.434	3	↓ MOL2 SDF SMILES Flexibase

49525741

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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)	-0.75	6.31	-86.8	1	8	0	106	421.471	5	↓ MOL2 SDF SMILES Flexibase

49525742

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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)	-0.75	6.34	-92.55	1	8	0	106	421.471	5	↓ MOL2 SDF SMILES Flexibase

49525743

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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)	-1.33	2.7	-94.08	2	7	0	100	365.407	2	↓ MOL2 SDF SMILES Flexibase

38600249

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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)	0.97	10.56	-16.04	0	7	0	82	397.427	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 86724
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 = 86724 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=86724&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": "86724"        

    });
</script>

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