ZINC 12

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	3.95	-31.3	4	2	1	52	201.702	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	4.07	-5.05	3	2	0	50	200.694	3	↓ MOL2 SDF SMILES Flexibase

96804

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Popular Name: DNC011132 DNC011132

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
I23O1-2-E	Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic	Eukaryotes	4600	0.62	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)	2.16	4.12	-36.34	4	2	1	52	201.702	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	4.14	-5.67	3	2	0	50	200.694	3	↓ MOL2 SDF SMILES Flexibase

4536563

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
I23O1-2-E	Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic	Eukaryotes	600	0.73	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)	2.19	4.13	-37.3	4	2	1	52	201.702	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	4.15	-5.46	3	2	0	50	200.694	3	↓ MOL2 SDF SMILES Flexibase

4013946

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
I23O1-2-E	Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic	Eukaryotes	2000	0.66	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)	1.67	3.68	-38.26	4	2	1	52	185.247	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	3.7	-5.95	3	2	0	50	184.239	3	↓ MOL2 SDF SMILES Flexibase

4642956

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
I23O1-2-E	Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic	Eukaryotes	800	0.71	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)	2.32	4.23	-37.45	4	2	1	52	246.153	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.32	4.25	-5.39	3	2	0	50	245.145	3	↓ MOL2 SDF SMILES Flexibase

96836

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4322084

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Popular Name: DNC011136 DNC011136

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
I23O1-2-E	Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic	Eukaryotes	6800	0.60	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)	1.96	4.28	-34.17	4	2	1	52	181.284	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	4.3	-5.38	3	2	0	50	180.276	3	↓ MOL2 SDF SMILES Flexibase

4013988

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
I23O1-2-E	Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic	Eukaryotes	2600	0.52	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)	2.40	4.61	-39.46	4	2	1	52	235.254	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	4.63	-6.15	3	2	0	50	234.246	4	↓ MOL2 SDF SMILES Flexibase

17002865

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
I23O1-2-E	Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic	Eukaryotes	10000	0.54	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)	1.57	2.93	-36.85	4	3	1	61	197.283	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	2.95	-6.66	3	3	0	59	196.275	4	↓ MOL2 SDF SMILES Flexibase

4322084

Analogs

96836

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Popular Name: DNC011139 DNC011139

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
I23O1-2-E	Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic	Eukaryotes	2600	0.60	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)	1.26	4	-42.79	4	3	1	75	192.267	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	4.02	-8.47	3	3	0	74	191.259	3	↓ MOL2 SDF SMILES Flexibase

4014085

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
I23O1-2-E	Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic	Eukaryotes	2200	0.57	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)	1.47	4.28	-47.01	4	5	1	97	212.254	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	4.3	-9.63	3	5	0	96	211.246	4	↓ MOL2 SDF SMILES Flexibase

4013992

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
I23O1-2-E	Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic	Eukaryotes	7300	0.55	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)	2.79	4.58	-39.66	4	2	1	52	236.147	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	4.6	-6.13	3	2	0	50	235.139	3	↓ MOL2 SDF SMILES Flexibase

404320

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6092665

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
I23O1-2-E	Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic	Eukaryotes	3200	0.85	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)	2.91	0.36	-2.59	0	0	0	0	158.653	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	-0.6	-39.99	0	0	-1	0	157.645	1	↓ MOL2 SDF SMILES Flexibase

409159

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34596613

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
I23O1-2-E	Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic	Eukaryotes	1200	0.92	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)	2.86	0.35	-2.89	0	0	0	0	158.653	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	-0.61	-43.75	0	0	-1	0	157.645	1	↓ MOL2 SDF SMILES Flexibase

3873647

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
I23O1-2-E	Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic	Eukaryotes	1700	1.01	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)	2.23	0.51	-2.39	0	0	0	0	124.208	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	-0.45	-44.23	0	0	-1	0	123.2	1	↓ MOL2 SDF SMILES Flexibase

404004

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
I23O1-2-E	Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic	Eukaryotes	1900	0.89	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	5.4	-3.15	0	0	0	0	142.198	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	5.94	-39.85	0	0	-1	0	141.19	1	↓ MOL2 SDF SMILES Flexibase

4282632

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388282

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
I23O1-2-E	Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic	Eukaryotes	6500	0.81	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)	2.68	0.83	-2.41	0	0	0	0	138.235	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	-0.13	-44.59	0	0	-1	0	137.227	1	↓ MOL2 SDF SMILES Flexibase

388092

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
I23O1-2-E	Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic	Eukaryotes	9400	0.70	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)	2.29	0.53	-3.78	0	1	0	9	154.234	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	-0.43	-43.65	0	1	-1	9	153.226	2	↓ MOL2 SDF SMILES Flexibase

4522200

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
I23O1-2-E	Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic	Eukaryotes	4600	0.75	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)	3.51	0.2	-2.51	0	0	0	0	193.098	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	-0.75	-39.12	0	0	-1	0	192.09	1	↓ MOL2 SDF SMILES Flexibase

4802670

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
I23O1-2-E	Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic	Eukaryotes	1100	0.83	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)	3.51	0.23	-3.35	0	0	0	0	193.098	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	-0.73	-38.4	0	0	-1	0	192.09	1	↓ MOL2 SDF SMILES Flexibase

388159

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
I23O1-2-E	Indoleamine 2,3-dioxygenase 1 (cluster #2 Of 5), Eukaryotic	Eukaryotes	1900	1.00	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)	2.85	-0.77	-39.14	0	0	-1	0	143.618	0	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = I23O1-2-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 'I23O1-2-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=I23O1-2-E&target.type=B10&filter.purchasability=purchasable

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', {
        "target.name": "I23O1-2-E",        
        "target.type": "B10"        

    });
</script>