FAIRMol

OSA_Lib_43

ID 333

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (40)
2D structure

SMILES: O=C(C[N@H+]1CC[C@H](O)CC1)O[C@H]1C[C@]2([NH+]3CCCC3)C[C@H](c3ccccc3)[C@H]1[C@@H](c1ccccc1)C2

Formula: C31H42N2O3+2 | MW: 490.68800000000016

LogP: 1.7366000000000026 | TPSA: 55.41

HBA/HBD: 3/3 | RotB: 6

InChIKey: HGRFZFDCIBEZJL-UWLRILINSA-P

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Ester Alcohol Ether

Ring system

Benzene ×2 Piperidine Pyrrolidine Cyclohexane ×3 Pipecolinyl ring
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.575939-
DOCK_BASE_INTER_RANK-0.656051-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK5.808082-
DOCK_FINAL_RANK4.826504-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO261-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:TRP251-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER861-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.742522-
DOCK_MAX_CLASH_OVERLAP0.742483-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT24-
DOCK_PRE_RANK4.766157-
DOCK_PRE_RANK3.936407-
DOCK_PRIMARY_POSE_ID919-
DOCK_PRIMARY_POSE_ID31802-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:ASP22;A:GLU31;A:ILE61;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:PRO62;A:TRP25-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:GLY214;B:GLY215;B:GLY66;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:SER86;B:TYR210;B:TYR69;B:VAL88-
DOCK_SCAFFOLDO=C(C[NH+]1CCCCC1)OC1CC2([NH+]3CCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCAFFOLDO=C(C[NH+]1CCCCC1)OC1CC2([NH+]3CCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-17.590800-
DOCK_SCORE-22.881800-
DOCK_SCORE_INTER-20.733800-
DOCK_SCORE_INTER-23.617800-
DOCK_SCORE_INTER_KCAL-4.952185-
DOCK_SCORE_INTER_KCAL-5.641017-
DOCK_SCORE_INTER_NORM-0.575939-
DOCK_SCORE_INTER_NORM-0.656051-
DOCK_SCORE_INTRA3.143060-
DOCK_SCORE_INTRA0.726943-
DOCK_SCORE_INTRA_KCAL0.750707-
DOCK_SCORE_INTRA_KCAL0.173627-
DOCK_SCORE_INTRA_NORM0.087307-
DOCK_SCORE_INTRA_NORM0.020193-
DOCK_SCORE_KCAL-4.201492-
DOCK_SCORE_KCAL-5.465226-
DOCK_SCORE_NORM-0.488632-
DOCK_SCORE_NORM-0.635606-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.009090-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000253-
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_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FORMULAC31H42N2O3+2-
DOCK_SOURCE_FORMULAC31H42N2O3+2-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP1.736600-
DOCK_SOURCE_LOGP1.736600-
DOCK_SOURCE_MW490.688000-
DOCK_SOURCE_MW490.688000-
DOCK_SOURCE_NAMEOSA_Lib_43-
DOCK_SOURCE_NAMEOSA_Lib_43-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA55.410000-
DOCK_SOURCE_TPSA55.410000-
DOCK_STRAIN_DELTA29.365427-
DOCK_STRAIN_DELTA26.834954-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT15-
EXACT_MASS490.31844604418Da
FORMULAC31H42N2O3+2-
HBA3-
HBD3-
LOGP1.7366000000000026-
MOL_WEIGHT490.68800000000016g/mol
QED_SCORE0.541028582079157-
ROTATABLE_BONDS6-
TPSA55.41A^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
T15 T15 dockmulti_91311c650f2e_T15 24
native pose available
 4.826503894865375 -22.8818 10 0.77 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 16
native pose available
 5.808082337017025 -17.5908 10 0.48 - Best pose
T15 — T15 24 poses · report dockmulti_91311c650f2e_T15
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
960 4.826503894865375 -0.656051 -22.8818 3 17 10 0.77 - - - - no geometry warning; 15 clashes; 4 protein contact clashes; high strain Δ 26.8 Open pose
958 5.9117766679857615 -0.534388 -16.3143 4 14 10 0.77 - - - - no geometry warning; 17 clashes; 6 protein contact clashes; high strain Δ 26.0 Open pose
975 6.21047578831829 -0.457542 -10.9767 3 14 10 0.77 - - - - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 30.0 Open pose
976 6.245710768749463 -0.538356 -19.0736 4 11 6 0.46 - - - - no geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 25.6 Open pose
966 6.588736720845645 -0.56841 -17.7307 5 14 10 0.77 - - - - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 36.1 Open pose
959 55.16845693170977 -0.599004 -18.9095 3 16 11 0.85 - - - - no geometry warning; 19 clashes; 6 protein contact clashes Open pose
965 55.39037580418941 -0.519079 -18.0533 3 13 8 0.62 - - - - no geometry warning; 15 clashes; 9 protein contact clashes Open pose
964 55.4547426689101 -0.549954 -19.4114 2 12 8 0.62 - - - - no geometry warning; 18 clashes; 7 protein contact clashes Open pose
971 56.4560103950494 -0.516542 -11.9404 5 13 9 0.69 - - - - no geometry warning; 17 clashes; 11 protein contact clashes Open pose
978 9.398886030570841 -0.561908 -7.24905 3 17 12 0.92 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash; high normalized intra; high strain Δ 38.7 Open pose
969 56.26096785719301 -0.631283 -21.1711 2 16 10 0.77 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
970 56.27280601729279 -0.574895 -16.4472 2 14 7 0.54 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
963 56.83044584149283 -0.473946 -15.8629 1 17 10 0.77 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
961 57.383183121750804 -0.642125 -22.6918 2 16 11 0.85 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
972 57.39817307960844 -0.467829 -16.2853 1 17 10 0.77 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
967 57.52984142300179 -0.625508 -18.8171 3 17 9 0.69 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
973 57.626119157043455 -0.621989 -22.8404 2 17 9 0.69 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
962 57.675130763308104 -0.640697 -22.7533 3 15 8 0.62 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
968 57.724646291174565 -0.622439 -22.022 4 17 9 0.69 - - - - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
974 57.97259049224995 -0.605685 -20.6048 2 17 11 0.85 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
977 58.131462184730054 -0.697339 -22.1539 4 15 9 0.69 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
981 58.72917371361217 -0.423748 -14.1372 2 12 8 0.62 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
979 58.93046332164697 -0.648465 -18.8427 6 16 11 0.85 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
980 59.532216229383934 -0.516104 -19.7186 3 17 10 0.77 - - - - yes excluded; geometry warning; 15 clashes; 3 protein clashes Open pose
T02 — T02 16 poses · report dockmulti_91311c650f2e_T02
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
919 5.808082337017025 -0.575939 -17.5908 3 15 10 0.48 0.00 0.20 0.20 - no geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 29.4 Open pose
921 6.564751731567194 -0.614055 -22.2168 4 17 14 0.67 0.40 0.40 0.40 - no geometry warning; 15 clashes; 11 protein contact clashes; high strain Δ 22.7 Open pose
927 7.923351763023396 -0.559531 -18.2833 2 20 18 0.86 0.00 0.00 0.00 - no geometry warning; 17 clashes; 8 protein contact clashes; high strain Δ 52.8 Open pose
930 56.94094499893816 -0.72047 -7.77951 1 21 19 0.90 0.00 0.00 0.00 - no geometry warning; 20 clashes; 12 protein contact clashes; high normalized intra Open pose
924 56.250375098920614 -0.532772 -8.05381 0 18 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
920 56.39425801769821 -0.569045 -16.4935 0 19 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
925 56.464474361735 -0.541189 -14.8007 2 18 13 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
931 56.564016733625934 -0.511389 -15.7556 1 12 8 0.38 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
923 57.74052012191032 -0.699627 -17.1276 2 20 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
929 58.25766722607442 -0.587102 -15.5101 1 20 17 0.81 0.20 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
917 58.74059449031091 -0.634513 -22.3278 3 18 14 0.67 0.20 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
928 59.40816438757014 -0.58568 -12.5864 5 21 17 0.81 0.40 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
922 59.8284064671385 -0.613179 -15.3558 4 24 20 0.95 0.20 0.20 0.20 - yes excluded; geometry warning; 20 clashes; 2 protein clashes Open pose
932 60.089461716634666 -0.621729 -12.0536 1 17 17 0.81 0.20 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 4 protein clashes Open pose
918 60.39014575474776 -0.715514 -25.7652 3 21 18 0.86 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
926 62.67347159229395 -0.675274 -10.1422 2 21 18 0.86 0.00 0.00 0.00 - 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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⚗ AI Structural Analysis

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