FAIRMol

OSA_Lib_109

ID 2056

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (16)
2D structure

SMILES: O=C(O[C@H]1C[C@]2([NH+]3CCCC3)C[C@@H](c3ccccc3)[C@H]1[C@H](c1ccccc1)C2)c1ccc2c(c1)OCO2

Formula: C32H34NO4+ | MW: 496.62700000000035

LogP: 4.739500000000004 | TPSA: 49.2

HBA/HBD: 4/1 | RotB: 5

InChIKey: XHAOJIXFLQTDPH-NMFHOFJKSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Acetal Clear highlight

Bio motif

Catechol H-bond acceptor O ×4 H-bond donor Gatekeeper aromatic ×3 Metal chelator PAINS — catechol

Functional group

Carbonyl Ester Aryl ether ×2 Ether ×3 Acetal

Ring system

Benzene ×3 Pyrrolidine Benzodioxole Cyclohexane ×3
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.601537-
DOCK_BASE_INTER_RANK-0.572500-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK6.807902-
DOCK_FINAL_RANK8.046921-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TYR491-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.742246-
DOCK_MAX_CLASH_OVERLAP0.742246-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK5.773326-
DOCK_PRE_RANK6.938018-
DOCK_PRIMARY_POSE_ID18306-
DOCK_PRIMARY_POSE_ID50607-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T10-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=C(OC1CC2([NH+]3CCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2)c1ccc2c(c1)OCO2-
DOCK_SCAFFOLDO=C(OC1CC2([NH+]3CCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2)c1ccc2c(c1)OCO2-
DOCK_SCORE-13.421300-
DOCK_SCORE-20.731000-
DOCK_SCORE_INTER-22.256900-
DOCK_SCORE_INTER-21.182500-
DOCK_SCORE_INTER_KCAL-5.315972-
DOCK_SCORE_INTER_KCAL-5.059355-
DOCK_SCORE_INTER_NORM-0.601537-
DOCK_SCORE_INTER_NORM-0.572500-
DOCK_SCORE_INTRA8.835600-
DOCK_SCORE_INTRA0.451534-
DOCK_SCORE_INTRA_KCAL2.110348-
DOCK_SCORE_INTRA_KCAL0.107847-
DOCK_SCORE_INTRA_NORM0.238800-
DOCK_SCORE_INTRA_NORM0.012204-
DOCK_SCORE_KCAL-3.205624-
DOCK_SCORE_KCAL-4.951516-
DOCK_SCORE_NORM-0.362737-
DOCK_SCORE_NORM-0.560297-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T10_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC32H34NO4+-
DOCK_SOURCE_FORMULAC32H34NO4+-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_LOGP4.739500-
DOCK_SOURCE_LOGP4.739500-
DOCK_SOURCE_MW496.627000-
DOCK_SOURCE_MW496.627000-
DOCK_SOURCE_NAMEOSA_Lib_109-
DOCK_SOURCE_NAMEOSA_Lib_109-
DOCK_SOURCE_RINGS8.000000-
DOCK_SOURCE_RINGS8.000000-
DOCK_SOURCE_TPSA49.200000-
DOCK_SOURCE_TPSA49.200000-
DOCK_STRAIN_DELTA29.242926-
DOCK_STRAIN_DELTA30.481721-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT10-
DOCK_TARGETT21-
EXACT_MASS496.24823498809Da
FORMULAC32H34NO4+-
HBA4-
HBD1-
LOGP4.739500000000004-
MOL_WEIGHT496.62700000000035g/mol
QED_SCORE0.5187330957702277-
ROTATABLE_BONDS5-
TPSA49.2A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T10 T10 dockmulti_91311c650f2e_T10 8
native pose available
 6.807901510750267 -13.4213 13 0.76 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 8
native pose available
 8.046921384586813 -20.731 13 0.93 - Best pose
T10 — T10 8 poses · report dockmulti_91311c650f2e_T10
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
500 6.807901510750267 -0.601537 -13.4213 7 13 13 0.76 0.46 0.36 0.45 - no geometry warning; 19 clashes; 8 protein contact clashes; high strain Δ 29.2 Open pose
502 7.102637133302206 -0.660376 -20.1791 7 14 13 0.76 0.46 0.36 0.45 - no geometry warning; 18 clashes; 9 protein contact clashes; high strain Δ 33.9 Open pose
496 8.500653675210467 -0.729369 -17.3885 7 14 13 0.76 0.46 0.36 0.45 - no geometry warning; 20 clashes; 14 protein contact clashes; high strain Δ 28.9 Open pose
499 57.60237158791098 -0.604511 -18.5206 7 13 13 0.76 0.46 0.36 0.45 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
497 57.950140218823165 -0.673531 -21.0211 7 14 13 0.76 0.46 0.36 0.45 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
501 58.30841848120183 -0.73235 -25.7988 7 13 12 0.71 0.38 0.36 0.45 - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
503 58.44404420169843 -0.7026 -25.2919 7 13 12 0.71 0.38 0.36 0.45 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
498 60.349756713673266 -0.67971 -23.8655 4 14 12 0.71 0.23 0.27 0.36 - yes excluded; geometry warning; 19 clashes; 3 protein clashes Open pose
T21 — T21 8 poses · report dockmulti_91311c650f2e_T21
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
751 8.046921384586813 -0.5725 -20.731 5 15 13 0.93 0.42 0.56 0.62 - no geometry warning; 19 clashes; 12 protein contact clashes; high strain Δ 30.5 Open pose
752 8.266102139845017 -0.646086 -21.1602 6 15 12 0.86 0.50 0.56 0.62 - yes excluded; geometry warning; 20 clashes; 1 protein clash; moderate strain Δ 19.8 Open pose
754 9.567173296839712 -0.543495 -15.5166 6 16 12 0.86 0.50 0.56 0.62 - yes excluded; geometry warning; 18 clashes; 2 protein clashes; high strain Δ 28.8 Open pose
753 58.66824994362117 -0.447263 -14.9354 7 15 12 0.86 0.33 0.44 0.50 - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
748 58.89575120341065 -0.58113 -14.9616 4 14 10 0.71 0.17 0.22 0.25 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
749 58.967782857449166 -0.517606 -12.3019 5 14 12 0.86 0.33 0.33 0.38 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
747 59.44763087989443 -0.525727 -17.6122 5 14 10 0.71 0.25 0.22 0.25 - yes excluded; geometry warning; 22 clashes; 2 protein clashes Open pose
750 61.37011610854541 -0.517875 -16.8743 4 15 12 0.86 0.25 0.33 0.38 - yes excluded; geometry warning; 18 clashes; 4 protein clashes Open pose

Heterocycles & Functional Groups

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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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