ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62153992

Zinc Item 62153992

Analogs

7997302

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopropylmethylBLAHdiol cyclopropylmethylBLAHdiol

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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)	3.80	7.23	-55.86	4	5	1	70	415.513	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.80	4.98	-9.61	3	5	0	69	414.505	2	↓ MOL2 SDF SMILES Flexibase

56738466

Zinc Item 56738466

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopropylmethyl(methoxy)BLAHdiol cyclopropylmethyl(methoxy)BLAHdiol

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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	2	0.37	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	43	0.31	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	16	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	2.4	0.37	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	43	0.31	Binding ≤ 1μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	16	0.33	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	2.4	0.37	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	43	0.31	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	16	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)	3.81	6.76	-52.69	4	6	1	79	445.539	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	5.21	-12.92	3	6	0	78	444.531	3	↓ MOL2 SDF SMILES Flexibase

56738485

Zinc Item 56738485

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[cyclopropylmethyl(dihydroxy)BLAHyl]guanidine 1-[cyclopropylmethyl(dihydroxy)B…

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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	20	0.31	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	12	0.32	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	82	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	20.3	0.31	Binding ≤ 1μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	1.13	0.36	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	81.8	0.28	Binding ≤ 1μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	20.3	0.31	Binding ≤ 10μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	1.13	0.36	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	81.8	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)	2.71	6.48	-89.46	9	8	2	134	473.577	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	4.96	-39.31	8	8	1	132	472.569	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	5.95	-53.19	8	8	1	134	472.569	3	↓ MOL2 SDF SMILES Flexibase

56870780

Zinc Item 56870780

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopropylmethyl(methoxy)BLAHol cyclopropylmethyl(methoxy)BLAHol

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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	9	0.35	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	40	0.32	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	3911	0.24	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	3911	0.24	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	411	0.28	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2510	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	6.57	0.36	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	40	0.32	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	411	0.28	Binding ≤ 1μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	550	0.27	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	40	0.32	Binding ≤ 10μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	6.57	0.36	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	1760	0.25	Binding ≤ 10μM
OPRK_CAVPO	P41144	Kappa Opioid Receptor, Guinea Pig	3911	0.24	Binding ≤ 10μM
OPRM_CAVPO	P97266	Mu Opioid Receptor, Guinea Pig	2510	0.25	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	550	0.27	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	2510	0.25	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)	4.11	9.6	-50.86	3	5	1	59	429.54	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.11	8.01	-11.68	2	5	0	58	428.532	3	↓ MOL2 SDF SMILES Flexibase

60324662

Zinc Item 60324662

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[cyclopropylmethyl(dihydroxy)BLAHyl]propanal 3-[cyclopropylmethyl(dihydroxy)B…

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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)	3.96	8.81	-56.92	3	6	1	76	471.577	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.96	6.66	-13.61	2	6	0	75	470.569	5	↓ MOL2 SDF SMILES Flexibase

60324691

Zinc Item 60324691

Analogs

40918341

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[cyclopropylmethyl(dihydroxy)BLAHyl]hexanenitrile 6-[cyclopropylmethyl(dihydroxy)B…

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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)	4.61	11.83	-57.39	3	6	1	83	510.658	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.61	9.68	-16.18	2	6	0	82	509.65	7	↓ MOL2 SDF SMILES Flexibase

40663209

Zinc Item 40663209

Analogs

36221079

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[cyclopropylmethyl(dihydroxy)BLAHyl]methyl]butanamidine N-[[cyclopropylmethyl(dihydroxy)…

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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)	4.45	8.11	-99.46	7	7	2	108	514.67	7	↓ MOL2 SDF SMILES Flexibase

40663211

Zinc Item 40663211

Analogs

36221079

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[cyclopropylmethyl(dihydroxy)BLAHyl]methyl]butanamidine N-[[cyclopropylmethyl(dihydroxy)…

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)	4.45	7.39	-97.86	7	7	2	108	514.67	7	↓ MOL2 SDF SMILES Flexibase

49567274

Zinc Item 49567274

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopropylmethyl(methoxy)BLAHol cyclopropylmethyl(methoxy)BLAHol

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)	4.11	8.59	-53.77	3	5	1	59	429.54	3	↓ MOL2 SDF SMILES Flexibase

49567276

Zinc Item 49567276

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopropylmethyl(methoxy)BLAHol cyclopropylmethyl(methoxy)BLAHol

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)	4.11	9.27	-56.75	3	5	1	59	429.54	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 76964
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 = 76964 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=76964&filter.purchasability=annotated

Embed Link to Results

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