UCSF

ZINC38147603

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 5th, 2010 39 Yes

Popular Name: 4-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]amino]-3-[[(1S)-1-[[(2S)-2-(aminomethyl)pyrrolidi 4-[(2S)-2-[[(2S)-2-amino-3-(4-hy…

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Download: MOL2 SDF SMILES Flexibase

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) 2.40 5.51 -215.65 11 7 3 128 534.769 15 ↓
Hi High (pH 8-9.5) 2.40 4.33 -52.06 9 7 1 121 532.753 15 ↓
Hi High (pH 8-9.5) 2.40 4.85 -108.01 10 7 2 123 533.761 15 ↓
Hi High (pH 8-9.5) 2.40 5.18 -127.59 10 7 2 126 533.761 15 ↓
Mid Mid (pH 6-8) 2.40 6.33 -207.64 11 7 3 124 534.769 15 ↓
Mid Mid (pH 6-8) 2.40 7.38 -352.55 12 7 4 129 535.777 15 ↓
Mid Mid (pH 6-8) 2.40 6.95 -377.21 12 7 4 129 535.777 15 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 6 0.30 Functional ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )