ZINC 12

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Query Details

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ZINC Item

Suppliers, Protomers, & Similar Substances

620463

Analogs

Draw Identity 99% 90% 80% 70%

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Popular Name:

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And 5 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4300	0.31	Binding ≤ 10μM
V2R-1-E	Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	7100	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)	4.20	0.1	-17.3	1	4	0	49	322.408	4	↓ MOL2 SDF SMILES Flexibase

13757952

Analogs

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Vendors

AKOS (make-on-demand)
- AKOS008196293

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2500	0.27	Binding ≤ 10μM
V2R-1-E	Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1600	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)	4.62	9.52	-11.9	1	5	0	66	406.507	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.62	9.57	-47.31	0	5	-1	69	405.499	4	↓ MOL2 SDF SMILES Flexibase

4811107

Analogs

39048023

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And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1600	0.29	Binding ≤ 10μM
V2R-1-E	Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	420	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)	5.10	0.1	-16.2	1	4	0	49	390.87	3	↓ MOL2 SDF SMILES Flexibase

11096630

Analogs

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Vendors

Scientific Exchange (make on demand)
- F-110532

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3200	0.27	Binding ≤ 10μM
V2R-1-E	Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	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)	4.57	0.23	-16.11	1	4	0	49	370.452	4	↓ MOL2 SDF SMILES Flexibase

3923061

Analogs

6199057

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Popular Name: L-368899 L-368899

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Vendors

Activity (Go SEA)

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	4	0.32	Binding ≤ 10μM
OXYR-1-E	Oxytocin Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.30	Binding ≤ 10μM
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	180	0.26	Binding ≤ 10μM
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	370	0.24	Binding ≤ 10μM
V2R-1-E	Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	200	0.25	Binding ≤ 10μM
V2R-1-E	Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	570	0.24	Binding ≤ 10μM
OXYR-2-E	Oxytocin Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	8	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)	1.47	-9.88	-61.78	4	9	1	131	555.787	9	↓ MOL2 SDF SMILES Flexibase

6199057

Analogs

3923061

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Popular Name: L-368899 L-368899

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Vendors

Tocris
- 5221

Activity (Go SEA)

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	9	0.30	Binding ≤ 10μM
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	370	0.24	Binding ≤ 10μM
V2R-1-E	Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	570	0.24	Binding ≤ 10μM
OXYR-2-E	Oxytocin Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	8	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)	1.47	-10.65	-71.78	4	9	1	131	555.787	9	↓ MOL2 SDF SMILES Flexibase

3824080

Analogs

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Popular Name: L-371257 L-371257

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Vendors

Activity (Go SEA)

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	19	0.29	Binding ≤ 10μM
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3200	0.21	Binding ≤ 10μM
OXYR-1-E	Oxytocin Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	640	0.23	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	25	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)	2.29	10.8	-30.29	0	9	0	89	507.587	5	↓ MOL2 SDF SMILES Flexibase

3796262

Analogs

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Popular Name: OPC-21268 OPC-21268

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Vendors

Sigma Aldrich (Building Blocks)
- O1016|SIGMA

Activity (Go SEA)

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	230	0.28	Binding ≤ 10μM
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	350	0.27	Binding ≤ 10μM
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	440	0.27	Functional ≤ 10μM
V1BR-1-E	Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	440	0.27	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)	1.66	-1.73	-21.51	1	7	0	78	449.551	7	↓ MOL2 SDF SMILES Flexibase

4694491

Analogs

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And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2400	0.33	Binding ≤ 10μM
V2R-1-E	Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	8100	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)	3.88	0.31	-13.93	1	4	0	49	322.408	3	↓ MOL2 SDF SMILES Flexibase

10461620

Analogs

50723384
50723386
30046

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And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1600	0.30	Binding ≤ 10μM
V2R-1-E	Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	980	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)	4.47	0.22	-14.69	1	4	0	49	356.425	3	↓ MOL2 SDF SMILES Flexibase

3931527

Analogs

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Popular Name: vaptan vaptan

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Vendors

Sigma Aldrich (Building Blocks)
- S5701|SIGMA

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.30	Binding ≤ 10μM
V2R-1-E	Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	285	0.22	Binding ≤ 10μM
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	13	0.27	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)	3.08	6.62	-25.09	3	10	0	139	620.511	7	↓ MOL2 SDF SMILES Flexibase

3804565

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Mozavaptan Mozavaptan

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Vendors

And 11 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2000	0.25	Binding ≤ 10μM
V1BR-1-E	Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	0.23	Binding ≤ 10μM
V2R-1-E	Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	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)	4.71	2.49	-48	2	5	1	53	428.556	4	↓ MOL2 SDF SMILES Flexibase

6071859

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Mozavaptan Mozavaptan

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Vendors

And 11 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2000	0.25	Binding ≤ 10μM
V1BR-1-E	Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	0.23	Binding ≤ 10μM
V2R-1-E	Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	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)	4.71	2.46	-55.15	2	5	1	53	428.556	4	↓ MOL2 SDF SMILES Flexibase

600399

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: VPA-985 VPA-985

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Vendors

Activity (Go SEA)

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	519	0.26	Binding ≤ 10μM
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	6000	0.22	Binding ≤ 10μM
V2R-1-E	Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.36	Binding ≤ 10μM
V2R-1-E	Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	91	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)	5.51	1.8	-12.67	1	5	0	54	473.935	3	↓ MOL2 SDF SMILES Flexibase

4847333

Analogs

38401134

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Popular Name: LS-192629 LS-192629

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Vendors

American Custom Chemicals Corp.
- API0013731

Activity (Go SEA)

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	135	0.27	Binding ≤ 10μM
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	170	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)	3.03	9.93	-20.58	2	7	0	91	471.557	7	↓ MOL2 SDF SMILES Flexibase

64491763

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Chembo Pharma
- KB-71133

Activity (Go SEA)

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	210	0.37	Binding ≤ 10μM
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	330	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)	2.48	6.38	-9.94	1	5	0	62	338.407	4	↓ MOL2 SDF SMILES Flexibase

829773

Analogs

1192101
16226943
16227484

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And 3 More

Activity (Go SEA)

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	1	0.36	Binding ≤ 10μM
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1410	0.23	Binding ≤ 10μM
V2R-1-E	Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2500	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)	4.14	7.27	-23.27	2	9	0	121	492.557	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.60	5.53	-56.09	1	9	-1	124	491.549	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.60	5.27	-72.79	1	9	-1	124	491.549	8	↓ MOL2 SDF SMILES Flexibase

12503187

Analogs

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And 7 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
V2R-1-E	Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
V1AR-2-E	Vasopressin V1a Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	3	0.31	Functional ≤ 10μM
V2R-1-E	Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	11	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)	5.69	14.99	-45.21	3	6	1	79	499.594	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.69	14.56	-20.71	2	6	0	78	498.586	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.69	14.57	-17.85	2	6	0	78	498.586	4	↓ MOL2 SDF SMILES Flexibase

538658

Analogs

1490477

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Popular Name: Tolvaptan Tolvaptan

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Vendors

And 26 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.39	Binding ≤ 10μM
V2R-1-E	Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	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)	4.94	-0.59	-11.63	2	5	0	69	448.95	3	↓ MOL2 SDF SMILES Flexibase

1490477

Analogs

538658

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Popular Name: Tolvaptan Tolvaptan

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Vendors

And 22 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.39	Binding ≤ 10μM
V2R-1-E	Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	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)	4.94	10.9	-11.46	2	5	0	70	448.95	3	↓ MOL2 SDF SMILES Flexibase

40849222

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

American Custom Chemicals Corp.
- CHM0293067
Chembo Pharma
- KB-65175

Activity (Go SEA)

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	9	0.34	Binding ≤ 10μM
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	63	0.31	Binding ≤ 10μM
V1BR-1-E	Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	32	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)	3.30	7.4	-18.8	0	8	0	90	463.563	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.30	7.81	-48.67	1	8	1	91	464.571	7	↓ MOL2 SDF SMILES Flexibase

42887577

Analogs

43200569

Draw Identity 99% 90% 80% 70%

Popular Name: A987306 A987306

Find On: PubMed — Wikipedia — Google

Vendors

Tractus
- TRA0007662

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CCR1-1-E	C-C Chemokine Receptor Type 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
HRH1-1-E	Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	3548	0.32	Binding ≤ 10μM
HRH2-1-E	Histamine H2 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	9120	0.29	Binding ≤ 10μM
HRH3-1-E	Histamine H3 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	933	0.35	Binding ≤ 10μM
HRH4-1-E	Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	6	0.48	Binding ≤ 10μM
NK2R-1-E	Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.48	Binding ≤ 10μM
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.49	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)	2.43	8.61	-85.28	5	6	2	82	329.448	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	6.82	-7.53	3	6	0	76	327.432	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	8.14	-47.33	4	6	1	81	328.44	1	↓ MOL2 SDF SMILES Flexibase

42833251

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: SR-149415 SR-149415

Find On: PubMed — Wikipedia — Google

Vendors

Chembo Pharma
- KB-52479

Activity (Go SEA)

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	25	0.25	Binding ≤ 10μM
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	94	0.23	Binding ≤ 10μM
V1BR-1-E	Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.29	Binding ≤ 10μM
V2R-1-E	Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	325	0.21	Binding ≤ 10μM
OXYR-1-E	Oxytocin Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.28	Functional ≤ 10μM
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	59	0.24	Functional ≤ 10μM
V1BR-1-E	Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	59	0.24	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)	2.82	5.04	-24.35	1	11	0	126	630.119	8	↓ MOL2 SDF SMILES Flexibase

3106

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A5-1-E	Glycine Transporter 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1700	0.31	Binding ≤ 10μM
SC6A9-1-E	Glycine Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1800	0.31	Binding ≤ 10μM
V1AR-1-E	Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	120	0.37	Binding ≤ 10μM
V2R-1-E	Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2460	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)	4.95	3.3	-14.47	0	4	0	39	341.414	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = V1AR-1-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'V1AR-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=V1AR-1-E&target.type=B10&filter.purchasability=purchasable

Embed Link to Results

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    window.zinc.embed('zinc-link', {
        "target.name": "V1AR-1-E",        
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