UCSF
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Analogs

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Popular Name: 2-[2,6-dihydroxy-4-[[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]carbamoyl]benzoyl]-3-hydroxy-ben 2-[2,6-dihydroxy-4-[[(3R,4R)-3-[…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KPCA-1-E Protein Kinase C Alpha (cluster #1 Of 6), Eukaryotic Eukaryotes 3200 0.19 Binding ≤ 10μM
KPCB-1-E Protein Kinase C Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 630 0.22 Binding ≤ 10μM
KPCD-1-E Protein Kinase C Delta (cluster #1 Of 4), Eukaryotic Eukaryotes 220 0.23 Binding ≤ 10μM
KPCE-5-E Protein Kinase C Epsilon (cluster #5 Of 5), Eukaryotic Eukaryotes 670 0.22 Binding ≤ 10μM
KPCG-1-E Protein Kinase C Gamma (cluster #1 Of 4), Eukaryotic Eukaryotes 420 0.22 Binding ≤ 10μM
KPCL-2-E Protein Kinase C Eta (cluster #2 Of 4), Eukaryotic Eukaryotes 50 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KPCB_HUMAN P05771 Protein Kinase C Beta, Human 630 0.22 Binding ≤ 1μM
KPCD_HUMAN Q05655 Protein Kinase C Delta, Human 220 0.23 Binding ≤ 1μM
KPCE_HUMAN Q02156 Protein Kinase C Epsilon, Human 670 0.22 Binding ≤ 1μM
KPCL_HUMAN P24723 Protein Kinase C Eta, Human 50 0.26 Binding ≤ 1μM
KPCG_HUMAN P05129 Protein Kinase C Gamma, Human 420 0.22 Binding ≤ 1μM
KPCA_HUMAN P17252 Protein Kinase C Alpha, Human 3200 0.19 Binding ≤ 10μM
KPCB_HUMAN P05771 Protein Kinase C Beta, Human 1200 0.21 Binding ≤ 10μM
KPCD_HUMAN Q05655 Protein Kinase C Delta, Human 220 0.23 Binding ≤ 10μM
KPCE_HUMAN Q02156 Protein Kinase C Epsilon, Human 670 0.22 Binding ≤ 10μM
KPCL_HUMAN P24723 Protein Kinase C Eta, Human 50 0.26 Binding ≤ 10μM
KPCG_HUMAN P05129 Protein Kinase C Gamma, Human 420 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.03 1.11 -159.21 7 12 -1 216 548.528 7 ↓
Hi High (pH 8-9.5) 2.03 2.31 -232.97 6 12 -2 219 547.52 7 ↓
Mid Mid (pH 6-8) 2.03 0.32 -116.18 8 12 0 213 549.536 7 ↓

Analogs

49799766
49799766
49799767
49799767
49799768
49799768

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Popular Name: 2-[2,6-dihydroxy-4-[[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]-methyl-carbamoyl]benzoyl]-3-hyd 2-[2,6-dihydroxy-4-[[(3R,4R)-3-[…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.81 1.69 -112.98 7 12 0 204 563.563 7 ↓
Mid Mid (pH 6-8) 1.81 2.71 -171.69 6 12 -1 207 562.555 7 ↓

Parameters Provided:

ring.id = 149274
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 = 149274 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=149274&filter.purchasability=annotated

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