ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

53298820

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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	316	0.34	Binding ≤ 10μM
CCR2-1-E	C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	251	0.34	Binding ≤ 10μM
CCR2-1-E	C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1995	0.30	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CCR1_HUMAN	P32246	C-C Chemokine Receptor Type 1, Human	316.227766	0.34	Binding ≤ 1μM
CCR2_HUMAN	P41597	C-C Chemokine Receptor Type 2, Human	251.188643	0.34	Binding ≤ 1μM
CCR1_HUMAN	P32246	C-C Chemokine Receptor Type 1, Human	316.227766	0.34	Binding ≤ 10μM
CCR2_HUMAN	P41597	C-C Chemokine Receptor Type 2, Human	251.188643	0.34	Binding ≤ 10μM
CCR2_MOUSE	P51683	C-C Chemokine Receptor Type 2, Mouse	1995.26231	0.30	Functional ≤ 10μM
CCR2_HUMAN	P41597	C-C Chemokine Receptor Type 2, Human	398.107171	0.33	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)	5.03	9.04	-59.95	1	6	-1	96	402.835	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.03	9.12	-119.1	0	6	-2	98	401.827	6	↓ MOL2 SDF SMILES Flexibase

53298825

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CCR2-1-E	C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3162	0.28	Binding ≤ 10μM
CCR2-1-E	C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3162	0.28	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CCR2_HUMAN	P41597	C-C Chemokine Receptor Type 2, Human	3162.27766	0.28	Binding ≤ 10μM
CCR2_MOUSE	P51683	C-C Chemokine Receptor Type 2, Mouse	3162.27766	0.28	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)	5.43	9.69	-60.28	1	6	-1	96	416.862	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.43	9.73	-119.82	0	6	-2	98	415.854	6	↓ MOL2 SDF SMILES Flexibase

53314275

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CCR2-1-E	C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.41	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	7943	0.25	Binding ≤ 10μM
CCR4-1-E	C-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	398	0.31	Functional ≤ 10μM
CCR5-1-E	C-C Chemokine Receptor Type 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	631	0.30	Functional ≤ 10μM
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4169	0.26	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	10000	0.24	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CCR2_HUMAN	P41597	C-C Chemokine Receptor Type 2, Human	3.16227766	0.41	Binding ≤ 1μM
CCR2_HUMAN	P41597	C-C Chemokine Receptor Type 2, Human	3.16227766	0.41	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	7943.28235	0.25	Binding ≤ 10μM
CCR4_HUMAN	P51679	C-C Chemokine Receptor Type 4, Human	398.107171	0.31	Functional ≤ 10μM
CCR5_HUMAN	P51681	C-C Chemokine Receptor Type 5, Human	630.957344	0.30	Functional ≤ 10μM
CP2C9_HUMAN	P11712	Cytochrome P450 2C9, Human	4168.69383	0.26	ADME/T ≤ 10μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	10000	0.24	ADME/T ≤ 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)	6.29	10.1	-112.42	0	6	-2	98	470.717	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.29	10.01	-56.2	1	6	-1	96	471.725	6	↓ MOL2 SDF SMILES Flexibase

13262084

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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)	5.45	10.13	-110.47	0	7	-2	107	471.918	8	↓ MOL2 SDF SMILES Flexibase

13262091

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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)	4.78	7.72	-108.26	0	7	-2	107	449.843	7	↓ MOL2 SDF SMILES Flexibase

13262092

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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)	5.08	8.75	-108.85	0	8	-2	116	487.917	9	↓ MOL2 SDF SMILES Flexibase

13262175

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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)	5.16	8.64	-108	0	7	-2	107	463.87	8	↓ MOL2 SDF SMILES Flexibase

13265091

Analogs

13059297

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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)	4.97	7.44	-49.92	1	6	-1	96	402.835	6	↓ MOL2 SDF SMILES Flexibase

58306855

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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)	4.24	7.34	-59.42	1	8	-1	114	442.469	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.24	7.44	-132.65	0	8	-2	116	441.461	10	↓ MOL2 SDF SMILES Flexibase

58306948

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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)	4.30	7.2	-53.95	1	7	-1	105	398.416	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.30	7.71	-141.53	0	7	-2	107	397.408	7	↓ MOL2 SDF SMILES Flexibase

58308548

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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)	4.41	7.52	-61.76	1	6	-1	96	386.38	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.41	7.94	-137.95	0	6	-2	98	385.372	6	↓ MOL2 SDF SMILES Flexibase

58345380

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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)	4.05	8.28	-123.56	0	7	-2	121	392.392	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.05	8.23	-53.69	1	7	-1	119	393.4	6	↓ MOL2 SDF SMILES Flexibase

13676757

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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)	4.81	7.8	-15.75	2	7	0	94	440.521	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.81	7.87	-45.83	1	7	-1	96	439.513	8	↓ MOL2 SDF SMILES Flexibase

13678563

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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)	5.17	7.5	-14.41	2	7	0	94	460.939	8	↓ MOL2 SDF SMILES Flexibase

13678927

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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)	5.46	8.31	-14.36	2	7	0	94	474.966	8	↓ MOL2 SDF SMILES Flexibase

13681497

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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)	4.79	6.66	-14.84	2	7	0	94	446.912	7	↓ MOL2 SDF SMILES Flexibase

14250366

Analogs

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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)	5.29	7.76	-12.29	1	7	0	91	447.896	8	↓ MOL2 SDF SMILES Flexibase

14257144

Analogs

5134981

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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)	5.71	9.53	-9.67	1	4	0	55	367.47	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.71	9.6	-46.18	0	4	-1	57	366.462	7	↓ MOL2 SDF SMILES Flexibase

14257145

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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)	6.27	10.27	-9.66	1	4	0	55	381.497	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.27	10.34	-49.43	0	4	-1	57	380.489	8	↓ MOL2 SDF SMILES Flexibase

14257146

Analogs

5383900
3435884
6328360

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Popular Name:

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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)	5.71	9.96	-9.6	1	4	0	55	381.497	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.71	10.03	-49.58	0	4	-1	57	380.489	7	↓ MOL2 SDF SMILES Flexibase

14257147

Analogs

14257148
6328360
5383900

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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)	6.27	9.86	-9.46	1	4	0	55	381.497	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.27	9.93	-49.32	0	4	-1	57	380.489	7	↓ MOL2 SDF SMILES Flexibase

14257148

Analogs

6328360
5383900
14257147

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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)	6.27	9.86	-9.51	1	4	0	55	381.497	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.27	9.93	-49.38	0	4	-1	57	380.489	7	↓ MOL2 SDF SMILES Flexibase

14257149

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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)	5.23	8.79	-9.81	1	4	0	55	353.443	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.23	8.87	-45.94	0	4	-1	57	352.435	5	↓ MOL2 SDF SMILES Flexibase

14257150

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14257158

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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)	5.23	8.82	-9.73	1	4	0	55	353.443	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.23	8.88	-46	0	4	-1	57	352.435	5	↓ MOL2 SDF SMILES Flexibase

14257151

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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)	4.67	7.05	-9.07	1	4	0	55	361.369	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.67	7.13	-42.76	0	4	-1	57	360.361	5	↓ MOL2 SDF SMILES Flexibase

14257152

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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)	4.67	7.04	-10.07	1	4	0	55	361.369	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.67	7.14	-45.8	0	4	-1	57	360.361	5	↓ MOL2 SDF SMILES Flexibase

14257156

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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)	6.36	10.42	-9.84	1	4	0	55	395.524	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.36	10.51	-50.26	0	4	-1	57	394.516	5	↓ MOL2 SDF SMILES Flexibase

14257158

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14257150

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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)	5.61	9.57	-9.08	1	4	0	55	367.47	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.61	9.66	-47.56	0	4	-1	57	366.462	5	↓ MOL2 SDF SMILES Flexibase

14257165

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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)	6.30	8.43	-8.38	1	4	0	55	428.724	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.30	8.53	-39.62	0	4	-1	57	427.716	5	↓ MOL2 SDF SMILES Flexibase

14257166

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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)	5.84	9.23	-8.46	1	4	0	55	387.888	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.84	9.31	-41.43	0	4	-1	57	386.88	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 38948
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 = 38948 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=38948&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": "38948"        

    });
</script>

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