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ZINC Item

Suppliers, Protomers, & Similar Substances

43608991

Analogs

43608993
51726410
51726411

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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)	2.86	7.64	-5.55	0	2	0	30	204.269	2	↓ MOL2 SDF SMILES Flexibase

43608993

Analogs

51726410
51726411
43608991

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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)	2.86	7.58	-5.88	0	2	0	30	204.269	2	↓ MOL2 SDF SMILES Flexibase

43609162

Analogs

43609166
51726258
51726259

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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)	3.13	8.32	-5.69	0	2	0	30	218.296	3	↓ MOL2 SDF SMILES Flexibase

43609166

Analogs

51726258
51726259
43609162

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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)	3.13	8.26	-5.52	0	2	0	30	218.296	3	↓ MOL2 SDF SMILES Flexibase

43609322

Analogs

43609325

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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)	2.77	8.36	-5.59	0	2	0	30	218.296	2	↓ MOL2 SDF SMILES Flexibase

43609325

Analogs

43609322

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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)	2.77	8.33	-5.91	0	2	0	30	218.296	2	↓ MOL2 SDF SMILES Flexibase

43609491

Analogs

43609493
43609503
49844629

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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)	3.04	9.09	-5.93	0	2	0	30	232.323	3	↓ MOL2 SDF SMILES Flexibase

43609493

Analogs

43609503
49844629
43609491

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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)	3.04	9.02	-5.78	0	2	0	30	232.323	3	↓ MOL2 SDF SMILES Flexibase

5781416

Analogs

17143653
38810569
38810570
40860786
4900823

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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	2.08	-35.09	2	1	1	16	258.429	3	↓ MOL2 SDF SMILES Flexibase

5781418

Analogs

17143653
38810569
38810570
40860786
4900823

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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	1.94	-37.61	2	1	1	16	258.429	3	↓ MOL2 SDF SMILES Flexibase

5781570

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)	2.48	1.55	-57.45	2	6	-1	102	365.475	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.85	3.49	-14.03	3	6	0	95	366.483	3	↓ MOL2 SDF SMILES Flexibase

6051375

Analogs

3382325

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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)	2.93	-1.18	-13.95	2	5	0	69	309.366	5	↓ MOL2 SDF SMILES Flexibase

6051377

Analogs

3382325

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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)	2.93	-0.67	-13.63	2	5	0	69	309.366	5	↓ MOL2 SDF SMILES Flexibase

6728283

Analogs

36747140
43413231

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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)	2.97	8.53	-67.37	1	4	-1	69	278.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.97	7.39	-13.29	2	4	0	66	279.38	4	↓ MOL2 SDF SMILES Flexibase

6728284

Analogs

36747140
43413231

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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)	2.97	7.04	-44.28	1	4	-1	69	278.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.97	5.91	-9.54	2	4	0	66	279.38	4	↓ MOL2 SDF SMILES Flexibase

6728730

Analogs

575978
575980
575984

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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)	3.00	-0.92	-59.73	1	4	-1	69	300.378	6	↓ MOL2 SDF SMILES Flexibase

6728732

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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)	3.00	-1.11	-45.86	1	4	-1	69	300.378	6	↓ MOL2 SDF SMILES Flexibase

6728982

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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)	2.43	-0.36	-62.29	1	5	-1	78	288.323	4	↓ MOL2 SDF SMILES Flexibase

6728983

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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)	2.43	-0.58	-45.83	1	5	-1	78	288.323	4	↓ MOL2 SDF SMILES Flexibase

6729242

Analogs

37833202
37833203
37833204
37833205

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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)	2.14	-0.72	-47.66	1	5	-1	78	302.35	5	↓ MOL2 SDF SMILES Flexibase

6729245

Analogs

37833202
37833203
37833204
37833205

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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)	2.14	-1.36	-46.85	1	5	-1	78	302.35	5	↓ MOL2 SDF SMILES Flexibase

6729345

Analogs

53148846
53148848
53148851
53148854

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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)	2.73	-0.89	-44	1	4	-1	69	306.769	4	↓ MOL2 SDF SMILES Flexibase

6729348

Analogs

53148846
53148848
53148851
53148854

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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)	2.73	-1.48	-44.9	1	4	-1	69	306.769	4	↓ MOL2 SDF SMILES Flexibase

6730004

Analogs

16551822
16551825

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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)	2.34	0.37	-62.33	0	4	-1	60	264.345	2	↓ MOL2 SDF SMILES Flexibase

6730007

Analogs

16551822
16551825

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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)	2.34	0.09	-47.25	0	4	-1	60	264.345	2	↓ MOL2 SDF SMILES Flexibase

6730138

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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)	2.92	0.8	-47.29	1	4	-1	69	290.314	3	↓ MOL2 SDF SMILES Flexibase

6730140

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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)	2.92	0.42	-45.66	1	4	-1	69	290.314	3	↓ MOL2 SDF SMILES Flexibase

8009551

Analogs

8009553

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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)	3.34	1.87	-10.71	0	4	0	38	351.494	5	↓ MOL2 SDF SMILES Flexibase

8009553

Analogs

8009551

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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)	3.34	1.98	-10.14	0	4	0	38	351.494	5	↓ MOL2 SDF SMILES Flexibase

8010003

Analogs

8010005

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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)	2.37	3.51	-18.19	3	5	0	89	322.43	4	↓ MOL2 SDF SMILES Flexibase

8010005

Analogs

8010003

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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)	2.37	3.44	-13.07	3	5	0	89	322.43	4	↓ MOL2 SDF SMILES Flexibase

8271513

Analogs

8271516

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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)	3.16	-1.7	-11.01	2	7	0	85	404.507	10	↓ MOL2 SDF SMILES Flexibase

8271516

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8271513

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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)	3.16	-1.73	-10.66	2	7	0	85	404.507	10	↓ MOL2 SDF SMILES Flexibase

8486546

Analogs

8486544

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Popular Name: methyl methyl

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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)	3.17	8.47	-9.92	1	4	0	55	301.386	6	↓ MOL2 SDF SMILES Flexibase

10970482

Analogs

6139260
6144822
4376765

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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)	3.98	-4.21	-14.18	1	5	0	54	397.544	5	↓ MOL2 SDF SMILES Flexibase

10970485

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6139260
6144822
4376765

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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)	3.98	-4.28	-11.25	1	5	0	54	397.544	5	↓ MOL2 SDF SMILES Flexibase

27315276

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OXYR-1-E	Oxytocin Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	110	0.27	Binding ≤ 10μM
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.21	Binding ≤ 10μM
V1BR-1-E	Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.21	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OXYR_RAT	P70536	Oxytocin Receptor, Rat	110	0.27	Binding ≤ 1μM
OXYR_RAT	P70536	Oxytocin Receptor, Rat	110	0.27	Binding ≤ 10μM
V1AR_RAT	P30560	Vasopressin V1a Receptor, Rat	3000	0.21	Binding ≤ 10μM
V1BR_RAT	P48974	Vasopressin V1b Receptor, Rat	3000	0.21	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)	2.78	10.13	-16.76	1	7	0	95	512.672	5	↓ MOL2 SDF SMILES Flexibase

27315284

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OXYR-1-E	Oxytocin Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	48	0.28	Binding ≤ 10μM
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2900	0.21	Binding ≤ 10μM
V1BR-1-E	Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2900	0.21	Binding ≤ 10μM
V2R-1-E	Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	7500	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OXYR_RAT	P70536	Oxytocin Receptor, Rat	48	0.28	Binding ≤ 1μM
OXYR_RAT	P70536	Oxytocin Receptor, Rat	48	0.28	Binding ≤ 10μM
V1AR_RAT	P30560	Vasopressin V1a Receptor, Rat	2900	0.21	Binding ≤ 10μM
V1BR_RAT	P48974	Vasopressin V1b Receptor, Rat	2900	0.21	Binding ≤ 10μM
V2R_RAT	Q00788	Vasopressin V2 Receptor, Rat	7500	0.19	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)	2.53	13.47	-20.93	1	7	0	84	524.731	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.53	13.95	-38.06	2	7	1	86	525.739	6	↓ MOL2 SDF SMILES Flexibase

27315565

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OXYR-1-E	Oxytocin Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	170	0.26	Binding ≤ 10μM
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2200	0.22	Binding ≤ 10μM
V1BR-1-E	Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2200	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OXYR_RAT	P70536	Oxytocin Receptor, Rat	170	0.26	Binding ≤ 1μM
OXYR_RAT	P70536	Oxytocin Receptor, Rat	170	0.26	Binding ≤ 10μM
V1AR_RAT	P30560	Vasopressin V1a Receptor, Rat	2200	0.22	Binding ≤ 10μM
V1BR_RAT	P48974	Vasopressin V1b Receptor, Rat	2200	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)	2.06	8.06	-43.26	5	7	1	125	516.728	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	7.75	-18.6	4	7	0	124	515.72	7	↓ MOL2 SDF SMILES Flexibase

27315572

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OXYR-1-E	Oxytocin Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	170	0.26	Binding ≤ 10μM
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2200	0.22	Binding ≤ 10μM
V1BR-1-E	Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2200	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OXYR_RAT	P70536	Oxytocin Receptor, Rat	170	0.26	Binding ≤ 1μM
OXYR_RAT	P70536	Oxytocin Receptor, Rat	170	0.26	Binding ≤ 10μM
V1AR_RAT	P30560	Vasopressin V1a Receptor, Rat	2200	0.22	Binding ≤ 10μM
V1BR_RAT	P48974	Vasopressin V1b Receptor, Rat	2200	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)	2.06	8.47	-42.78	5	7	1	125	516.728	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.06	8.23	-18.56	4	7	0	124	515.72	7	↓ MOL2 SDF SMILES Flexibase

27315577

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OXYR-1-E	Oxytocin Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	40	0.27	Binding ≤ 10μM
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1100	0.21	Binding ≤ 10μM
V1BR-1-E	Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1100	0.21	Binding ≤ 10μM
V2R-1-E	Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.20	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OXYR_RAT	P70536	Oxytocin Receptor, Rat	40	0.27	Binding ≤ 1μM
OXYR_RAT	P70536	Oxytocin Receptor, Rat	40	0.27	Binding ≤ 10μM
V1AR_RAT	P30560	Vasopressin V1a Receptor, Rat	1100	0.21	Binding ≤ 10μM
V1BR_RAT	P48974	Vasopressin V1b Receptor, Rat	1100	0.21	Binding ≤ 10μM
V2R_RAT	Q00788	Vasopressin V2 Receptor, Rat	3000	0.20	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)	0.98	3.12	-57.63	5	9	1	148	582.809	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.98	2.79	-29.54	4	9	0	147	581.801	8	↓ MOL2 SDF SMILES Flexibase

27315582

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OXYR-1-E	Oxytocin Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	40	0.27	Binding ≤ 10μM
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1100	0.21	Binding ≤ 10μM
V1BR-1-E	Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1100	0.21	Binding ≤ 10μM
V2R-1-E	Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.20	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OXYR_RAT	P70536	Oxytocin Receptor, Rat	40	0.27	Binding ≤ 1μM
OXYR_RAT	P70536	Oxytocin Receptor, Rat	40	0.27	Binding ≤ 10μM
V1AR_RAT	P30560	Vasopressin V1a Receptor, Rat	1100	0.21	Binding ≤ 10μM
V1BR_RAT	P48974	Vasopressin V1b Receptor, Rat	1100	0.21	Binding ≤ 10μM
V2R_RAT	Q00788	Vasopressin V2 Receptor, Rat	3000	0.20	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)	0.98	3.08	-57.51	5	9	1	148	582.809	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.98	2.76	-27.75	4	9	0	147	581.801	8	↓ MOL2 SDF SMILES Flexibase

27316059

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OXYR-1-E	Oxytocin Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.27	Binding ≤ 10μM
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	500	0.21	Binding ≤ 10μM
V1BR-1-E	Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	500	0.21	Binding ≤ 10μM
V2R-1-E	Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	740	0.20	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OXYR_RAT	P70536	Oxytocin Receptor, Rat	5.9	0.27	Binding ≤ 1μM
V1AR_RAT	P30560	Vasopressin V1a Receptor, Rat	500	0.21	Binding ≤ 1μM
V1BR_RAT	P48974	Vasopressin V1b Receptor, Rat	500	0.21	Binding ≤ 1μM
V2R_RAT	Q00788	Vasopressin V2 Receptor, Rat	740	0.20	Binding ≤ 1μM
OXYR_RAT	P70536	Oxytocin Receptor, Rat	5.9	0.27	Binding ≤ 10μM
V1AR_RAT	P30560	Vasopressin V1a Receptor, Rat	500	0.21	Binding ≤ 10μM
V1BR_RAT	P48974	Vasopressin V1b Receptor, Rat	500	0.21	Binding ≤ 10μM
V2R_RAT	Q00788	Vasopressin V2 Receptor, Rat	740	0.20	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)	2.76	13.09	-22.9	2	11	0	136	608.765	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	12.01	-50.87	1	11	-1	142	607.757	7	↓ MOL2 SDF SMILES Flexibase

27316063

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OXYR-1-E	Oxytocin Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.25	Binding ≤ 10μM
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.19	Binding ≤ 10μM
V1BR-1-E	Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.19	Binding ≤ 10μM
V2R-1-E	Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	5500	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OXYR_RAT	P70536	Oxytocin Receptor, Rat	100	0.25	Binding ≤ 1μM
OXYR_RAT	P70536	Oxytocin Receptor, Rat	100	0.25	Binding ≤ 10μM
V1AR_RAT	P30560	Vasopressin V1a Receptor, Rat	4000	0.19	Binding ≤ 10μM
V1BR_RAT	P48974	Vasopressin V1b Receptor, Rat	4000	0.19	Binding ≤ 10μM
V2R_RAT	Q00788	Vasopressin V2 Receptor, Rat	5500	0.19	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)	2.57	8.35	-56.27	3	8	1	117	578.821	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	7.09	-24.43	2	8	0	113	577.813	6	↓ MOL2 SDF SMILES Flexibase

27316068

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OXYR-1-E	Oxytocin Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.25	Binding ≤ 10μM
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.19	Binding ≤ 10μM
V1BR-1-E	Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.19	Binding ≤ 10μM
V2R-1-E	Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	5500	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OXYR_RAT	P70536	Oxytocin Receptor, Rat	100	0.25	Binding ≤ 1μM
OXYR_RAT	P70536	Oxytocin Receptor, Rat	100	0.25	Binding ≤ 10μM
V1AR_RAT	P30560	Vasopressin V1a Receptor, Rat	4000	0.19	Binding ≤ 10μM
V1BR_RAT	P48974	Vasopressin V1b Receptor, Rat	4000	0.19	Binding ≤ 10μM
V2R_RAT	Q00788	Vasopressin V2 Receptor, Rat	5500	0.19	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)	2.57	8.31	-57.6	3	8	1	117	578.821	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	6.95	-23.57	2	8	0	113	577.813	6	↓ MOL2 SDF SMILES Flexibase

27316074

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OXYR-1-E	Oxytocin Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.25	Binding ≤ 10μM
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.19	Binding ≤ 10μM
V1BR-1-E	Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.19	Binding ≤ 10μM
V2R-1-E	Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	5500	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OXYR_RAT	P70536	Oxytocin Receptor, Rat	100	0.25	Binding ≤ 1μM
OXYR_RAT	P70536	Oxytocin Receptor, Rat	100	0.25	Binding ≤ 10μM
V1AR_RAT	P30560	Vasopressin V1a Receptor, Rat	4000	0.19	Binding ≤ 10μM
V1BR_RAT	P48974	Vasopressin V1b Receptor, Rat	4000	0.19	Binding ≤ 10μM
V2R_RAT	Q00788	Vasopressin V2 Receptor, Rat	5500	0.19	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)	2.57	8.3	-60.33	3	8	1	117	578.821	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	7.09	-29.72	2	8	0	113	577.813	6	↓ MOL2 SDF SMILES Flexibase

27316079

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OXYR-1-E	Oxytocin Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.25	Binding ≤ 10μM
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.19	Binding ≤ 10μM
V1BR-1-E	Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.19	Binding ≤ 10μM
V2R-1-E	Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	5500	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OXYR_RAT	P70536	Oxytocin Receptor, Rat	100	0.25	Binding ≤ 1μM
OXYR_RAT	P70536	Oxytocin Receptor, Rat	100	0.25	Binding ≤ 10μM
V1AR_RAT	P30560	Vasopressin V1a Receptor, Rat	4000	0.19	Binding ≤ 10μM
V1BR_RAT	P48974	Vasopressin V1b Receptor, Rat	4000	0.19	Binding ≤ 10μM
V2R_RAT	Q00788	Vasopressin V2 Receptor, Rat	5500	0.19	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)	2.57	8.16	-54.18	3	8	1	117	578.821	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	6.78	-24.25	2	8	0	113	577.813	6	↓ MOL2 SDF SMILES Flexibase

27316083

Analogs

3915327

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OXYR-1-E	Oxytocin Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	54	0.27	Binding ≤ 10μM
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3600	0.21	Binding ≤ 10μM
V1BR-1-E	Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3600	0.21	Binding ≤ 10μM
V2R-1-E	Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	7400	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OXYR_RAT	P70536	Oxytocin Receptor, Rat	54	0.27	Binding ≤ 1μM
OXYR_RAT	P70536	Oxytocin Receptor, Rat	54	0.27	Binding ≤ 10μM
V1AR_RAT	P30560	Vasopressin V1a Receptor, Rat	3600	0.21	Binding ≤ 10μM
V1BR_RAT	P48974	Vasopressin V1b Receptor, Rat	3600	0.21	Binding ≤ 10μM
V2R_RAT	Q00788	Vasopressin V2 Receptor, Rat	7400	0.19	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)	1.41	7.99	-59.2	4	7	1	111	550.811	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.41	7.66	-24.93	3	7	0	110	549.803	8	↓ MOL2 SDF SMILES Flexibase

27316088

Analogs

3915327

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OXYR-1-E	Oxytocin Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	54	0.27	Binding ≤ 10μM
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3600	0.21	Binding ≤ 10μM
V1BR-1-E	Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3600	0.21	Binding ≤ 10μM
V2R-1-E	Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	7400	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OXYR_RAT	P70536	Oxytocin Receptor, Rat	54	0.27	Binding ≤ 1μM
OXYR_RAT	P70536	Oxytocin Receptor, Rat	54	0.27	Binding ≤ 10μM
V1AR_RAT	P30560	Vasopressin V1a Receptor, Rat	3600	0.21	Binding ≤ 10μM
V1BR_RAT	P48974	Vasopressin V1b Receptor, Rat	3600	0.21	Binding ≤ 10μM
V2R_RAT	Q00788	Vasopressin V2 Receptor, Rat	7400	0.19	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)	1.41	7.97	-54.55	4	7	1	111	550.811	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.41	7.64	-26.23	3	7	0	110	549.803	8	↓ MOL2 SDF SMILES Flexibase

27316093

Analogs

3915327

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OXYR-1-E	Oxytocin Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	54	0.27	Binding ≤ 10μM
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3600	0.21	Binding ≤ 10μM
V1BR-1-E	Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3600	0.21	Binding ≤ 10μM
V2R-1-E	Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	7400	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OXYR_RAT	P70536	Oxytocin Receptor, Rat	54	0.27	Binding ≤ 1μM
OXYR_RAT	P70536	Oxytocin Receptor, Rat	54	0.27	Binding ≤ 10μM
V1AR_RAT	P30560	Vasopressin V1a Receptor, Rat	3600	0.21	Binding ≤ 10μM
V1BR_RAT	P48974	Vasopressin V1b Receptor, Rat	3600	0.21	Binding ≤ 10μM
V2R_RAT	Q00788	Vasopressin V2 Receptor, Rat	7400	0.19	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)	1.41	8.08	-55.93	4	7	1	111	550.811	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.41	7.75	-26.61	3	7	0	110	549.803	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 2120
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 = 2120 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=2120&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": "2120"        

    });
</script>

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