FAIRMol

OSA_Lib_263

ID 369

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (32)
2D structure

SMILES: O=C(C[N@H+]1CCc2ccccc2C1)N1C[C@H]2[C@@H](c3ccccc3)C[C@]([NH+]3CCCC3)(C[C@@H]2c2ccccc2)C1

Formula: C35H43N3O+2 | MW: 521.7490000000003

LogP: 2.8649000000000022 | TPSA: 29.19

HBA/HBD: 1/2 | RotB: 5

InChIKey: JBULCBGDJVORTD-DYICDNQCSA-P

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor N Clear highlight

Bio motif

N-Methyl amide ×2 H-bond acceptor N H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic ×3 Metal chelator P-gp efflux flag

Functional group

Carbonyl Amide Tertiary amine Lactam

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.531700-
DOCK_BASE_INTER_RANK-0.633910-
DOCK_BASE_INTER_RANK-0.391908-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK6.402726-
DOCK_FINAL_RANK5.098829-
DOCK_FINAL_RANK4.779894-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS1081-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER601-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:VAL1161-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO1871-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER861-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.630159-
DOCK_MAX_CLASH_OVERLAP0.631697-
DOCK_MAX_CLASH_OVERLAP0.631716-
DOCK_POSE_COUNT12-
DOCK_POSE_COUNT12-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK5.246589-
DOCK_PRE_RANK4.157765-
DOCK_PRE_RANK4.171044-
DOCK_PRIMARY_POSE_ID1682-
DOCK_PRIMARY_POSE_ID33166-
DOCK_PRIMARY_POSE_ID43119-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ARG29;A:ASN65;A:ASP22;A:GLN36;A:GLY21;A:ILE61;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:VAL116-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:GLY214;B:GLY215;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO187;B:PRO212;B:PRO213;B:SER86;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:GLU18;A:GLY112;A:ILE106;A:LEU17;A:LYS108;A:MET113;A:SER109;A:TRP21;A:TYR110-
DOCK_SCAFFOLDO=C(C[NH+]1CCc2ccccc2C1)N1CC2C(c3ccccc3)CC([NH+]3CCCC3)(CC2c2ccccc2)C1-
DOCK_SCAFFOLDO=C(C[NH+]1CCc2ccccc2C1)N1CC2C(c3ccccc3)CC([NH+]3CCCC3)(CC2c2ccccc2)C1-
DOCK_SCAFFOLDO=C(C[NH+]1CCc2ccccc2C1)N1CC2C(c3ccccc3)CC([NH+]3CCCC3)(CC2c2ccccc2)C1-
DOCK_SCORE-22.528100-
DOCK_SCORE-24.153500-
DOCK_SCORE-15.491500-
DOCK_SCORE_INTER-20.736300-
DOCK_SCORE_INTER-24.722500-
DOCK_SCORE_INTER-15.284400-
DOCK_SCORE_INTER_KCAL-4.952782-
DOCK_SCORE_INTER_KCAL-5.904870-
DOCK_SCORE_INTER_KCAL-3.650618-
DOCK_SCORE_INTER_NORM-0.531700-
DOCK_SCORE_INTER_NORM-0.633910-
DOCK_SCORE_INTER_NORM-0.391908-
DOCK_SCORE_INTRA-1.791810-
DOCK_SCORE_INTRA0.568968-
DOCK_SCORE_INTRA-0.207067-
DOCK_SCORE_INTRA_KCAL-0.427967-
DOCK_SCORE_INTRA_KCAL0.135896-
DOCK_SCORE_INTRA_KCAL-0.049457-
DOCK_SCORE_INTRA_NORM-0.045944-
DOCK_SCORE_INTRA_NORM0.014589-
DOCK_SCORE_INTRA_NORM-0.005309-
DOCK_SCORE_KCAL-5.380747-
DOCK_SCORE_KCAL-5.768967-
DOCK_SCORE_KCAL-3.700083-
DOCK_SCORE_NORM-0.577644-
DOCK_SCORE_NORM-0.619321-
DOCK_SCORE_NORM-0.397217-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC35H43N3O+2-
DOCK_SOURCE_FORMULAC35H43N3O+2-
DOCK_SOURCE_FORMULAC35H43N3O+2-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_LOGP2.864900-
DOCK_SOURCE_LOGP2.864900-
DOCK_SOURCE_LOGP2.864900-
DOCK_SOURCE_MW521.749000-
DOCK_SOURCE_MW521.749000-
DOCK_SOURCE_MW521.749000-
DOCK_SOURCE_NAMEOSA_Lib_263-
DOCK_SOURCE_NAMEOSA_Lib_263-
DOCK_SOURCE_NAMEOSA_Lib_263-
DOCK_SOURCE_RINGS8.000000-
DOCK_SOURCE_RINGS8.000000-
DOCK_SOURCE_RINGS8.000000-
DOCK_SOURCE_TPSA29.190000-
DOCK_SOURCE_TPSA29.190000-
DOCK_SOURCE_TPSA29.190000-
DOCK_STRAIN_DELTA31.268946-
DOCK_STRAIN_DELTA27.684392-
DOCK_STRAIN_DELTA22.147503-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT15-
DOCK_TARGETT18-
EXACT_MASS521.33951583618Da
FORMULAC35H43N3O+2-
HBA1-
HBD2-
LOGP2.8649000000000022-
MOL_WEIGHT521.7490000000003g/mol
QED_SCORE0.5314372281774157-
ROTATABLE_BONDS5-
TPSA29.19A^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
T18 T18 dockmulti_91311c650f2e_T18 8
native pose available
 4.779894241476925 -15.4915 8 0.62 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 12
native pose available
 5.0988289089753005 -24.1535 12 0.92 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 12
native pose available
 6.402726000137381 -22.5281 13 0.62 - Best pose
T18 — T18 8 poses · report dockmulti_91311c650f2e_T18
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
1032 4.779894241476925 -0.391908 -15.4915 0 9 8 0.62 - - - - no geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 22.1 Open pose
1035 4.884459982227857 -0.42166 -17.3606 1 11 9 0.69 - - - - no geometry warning; 14 clashes; 2 protein contact clashes; high strain Δ 41.7 Open pose
1033 4.935440840789299 -0.522585 -19.8432 1 9 9 0.69 - - - - no geometry warning; 16 clashes; 4 protein contact clashes; high strain Δ 25.7 Open pose
1034 54.4562490105104 -0.504506 -19.0826 1 14 9 0.69 - - - - no geometry warning; 16 clashes; 5 protein contact clashes Open pose
1028 54.99995470862811 -0.44262 -17.4707 1 7 7 0.54 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1029 55.55046265557252 -0.429601 -17.4997 1 13 8 0.62 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1030 55.840456241004816 -0.448777 -15.8106 2 16 8 0.62 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1031 56.78415963814338 -0.618458 -23.1412 1 15 10 0.77 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
T15 — T15 12 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
2324 5.0988289089753005 -0.63391 -24.1535 1 17 12 0.92 - - - - no geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 27.7 Open pose
2322 6.311797843255009 -0.554244 -19.9221 0 15 10 0.77 - - - - no geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 29.4 Open pose
2319 6.40471269480329 -0.529018 -20.8977 1 11 7 0.54 - - - - no geometry warning; 21 clashes; 6 protein contact clashes; high strain Δ 24.5 Open pose
2317 6.649054485267115 -0.583453 -22.7874 0 16 11 0.85 - - - - no geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 37.9 Open pose
2318 6.736825947792454 -0.602251 -22.9774 1 17 12 0.92 - - - - no geometry warning; 18 clashes; 10 protein contact clashes; high strain Δ 22.2 Open pose
2325 6.259075561118691 -0.550645 -20.9188 0 18 9 0.69 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 27.4 Open pose
2326 55.90171153322916 -0.502176 -19.6651 1 14 11 0.85 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
2321 56.429006372088494 -0.555841 -20.4618 1 15 10 0.77 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
2316 56.89755086717972 -0.566938 -18.3575 2 13 9 0.69 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
2320 57.697893052268974 -0.576775 -21.1593 0 16 9 0.69 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
2323 59.56139120434664 -0.605955 -21.8984 1 16 10 0.77 - - - - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
2327 60.21528068694311 -0.451076 -16.4022 3 11 8 0.62 - - - - yes excluded; geometry warning; 16 clashes; 3 protein clashes Open pose
T02 — T02 12 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
1682 6.402726000137381 -0.5317 -22.5281 0 16 13 0.62 0.00 0.00 0.00 - no geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 31.3 Open pose
1673 6.542855224853782 -0.575893 -18.6204 1 17 14 0.67 0.20 0.20 0.20 - no geometry warning; 17 clashes; 9 protein contact clashes; high strain Δ 25.1 Open pose
1674 6.913119514944365 -0.724263 -29.8842 0 18 18 0.86 0.00 0.00 0.00 - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 44.9 Open pose
1679 7.263041957942301 -0.629333 -17.315 0 19 15 0.71 0.00 0.00 0.00 - no geometry warning; 19 clashes; 7 protein contact clashes; high strain Δ 42.5 Open pose
1683 9.50584659817203 -0.641597 -24.5471 2 20 17 0.81 0.00 0.00 0.00 - no geometry warning; 15 clashes; 14 protein contact clashes; high strain Δ 59.2 Open pose
1681 57.056753835865344 -0.580664 -21.0867 0 20 18 0.86 0.00 0.00 0.00 - no geometry warning; 18 clashes; 13 protein contact clashes Open pose
1676 7.619376513838798 -0.696751 -25.7526 1 20 18 0.86 0.00 0.00 0.00 - yes excluded; geometry warning; 19 clashes; 1 protein clash; high strain Δ 30.7 Open pose
1684 55.87438058324825 -0.744747 -28.4625 1 20 17 0.81 0.20 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1678 58.66633663037717 -0.548587 -22.9846 0 16 12 0.57 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
1680 59.398385142059226 -0.549451 -17.9519 0 20 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 19 clashes; 2 protein clashes Open pose
1675 59.475709017597374 -0.595804 -22.8461 0 19 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1677 60.590650825275965 -0.673009 -22.7938 1 19 16 0.76 0.00 0.20 0.20 - yes excluded; geometry warning; 19 clashes; 2 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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