FAIRMol

OSA_Lib_28

ID 84

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (36)
2D structure

SMILES: CN(C)[C@@]12CC[NH2+][C@@H]([C@@H](c3cccc4ccccc34)C1)[C@H](c1cccc3ccccc13)C2

Formula: C30H33N2+ | MW: 421.6080000000002

LogP: 5.2903000000000056 | TPSA: 19.85

HBA/HBD: 1/1 | RotB: 3

InChIKey: ITBUBVSCPRMUAT-LQXRTPQFSA-O

Recognized patterns

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

Bio motif

H-bond acceptor N H-bond donor Gatekeeper aromatic ×4 P-gp efflux flag

Functional group

Tertiary amine

Ring system

Benzene ×4 Naphthalene ×2 Cyclohexane
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.758599-
DOCK_BASE_INTER_RANK-0.800160-
DOCK_BASE_INTER_RANK-0.879782-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID6-
DOCK_FINAL_RANK3.680159-
DOCK_FINAL_RANK5.387341-
DOCK_FINAL_RANK4.753718-
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:ALA101-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.603026-
DOCK_MAX_CLASH_OVERLAP0.602989-
DOCK_MAX_CLASH_OVERLAP0.602964-
DOCK_POSE_COUNT12-
DOCK_POSE_COUNT12-
DOCK_POSE_COUNT12-
DOCK_PRE_RANK3.320065-
DOCK_PRE_RANK5.128948-
DOCK_PRE_RANK4.374128-
DOCK_PRIMARY_POSE_ID882-
DOCK_PRIMARY_POSE_ID4124-
DOCK_PRIMARY_POSE_ID13471-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:ILE45;A:LEU94;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:THR83;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:LEU208;A:LEU209;A:LYS13;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TYR98;A:VAL211-
DOCK_SCAFFOLDc1ccc2c(C3CC4CC[NH2+]C3C(c3cccc5ccccc35)C4)cccc2c1-
DOCK_SCAFFOLDc1ccc2c(C3CC4CC[NH2+]C3C(c3cccc5ccccc35)C4)cccc2c1-
DOCK_SCAFFOLDc1ccc2c(C3CC4CC[NH2+]C3C(c3cccc5ccccc35)C4)cccc2c1-
DOCK_SCORE-23.190500-
DOCK_SCORE-25.685000-
DOCK_SCORE-27.933300-
DOCK_SCORE_INTER-24.275200-
DOCK_SCORE_INTER-25.605100-
DOCK_SCORE_INTER-28.153000-
DOCK_SCORE_INTER_KCAL-5.798034-
DOCK_SCORE_INTER_KCAL-6.115676-
DOCK_SCORE_INTER_KCAL-6.724231-
DOCK_SCORE_INTER_NORM-0.758599-
DOCK_SCORE_INTER_NORM-0.800160-
DOCK_SCORE_INTER_NORM-0.879782-
DOCK_SCORE_INTRA1.084640-
DOCK_SCORE_INTRA-0.079868-
DOCK_SCORE_INTRA0.219761-
DOCK_SCORE_INTRA_KCAL0.259062-
DOCK_SCORE_INTRA_KCAL-0.019076-
DOCK_SCORE_INTRA_KCAL0.052489-
DOCK_SCORE_INTRA_NORM0.033895-
DOCK_SCORE_INTRA_NORM-0.002496-
DOCK_SCORE_INTRA_NORM0.006868-
DOCK_SCORE_KCAL-5.538958-
DOCK_SCORE_KCAL-6.134760-
DOCK_SCORE_KCAL-6.671757-
DOCK_SCORE_NORM-0.724704-
DOCK_SCORE_NORM-0.802656-
DOCK_SCORE_NORM-0.872915-
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_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FORMULAC30H33N2+-
DOCK_SOURCE_FORMULAC30H33N2+-
DOCK_SOURCE_FORMULAC30H33N2+-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP5.290300-
DOCK_SOURCE_LOGP5.290300-
DOCK_SOURCE_LOGP5.290300-
DOCK_SOURCE_MW421.608000-
DOCK_SOURCE_MW421.608000-
DOCK_SOURCE_MW421.608000-
DOCK_SOURCE_NAMEOSA_Lib_28-
DOCK_SOURCE_NAMEOSA_Lib_28-
DOCK_SOURCE_NAMEOSA_Lib_28-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA19.850000-
DOCK_SOURCE_TPSA19.850000-
DOCK_SOURCE_TPSA19.850000-
DOCK_STRAIN_DELTA18.001558-
DOCK_STRAIN_DELTA16.306552-
DOCK_STRAIN_DELTA18.326509-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT08-
EXACT_MASS421.26382547609Da
FORMULAC30H33N2+-
HBA1-
HBD1-
LOGP5.2903000000000056-
MOL_WEIGHT421.6080000000002g/mol
QED_SCORE0.4763920612061622-
ROTATABLE_BONDS3-
TPSA19.85A^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
T02 T02 dockmulti_91311c650f2e_T02 12
native pose available
 3.68015874069592 -23.1905 14 0.67 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 12
native pose available
 4.753718222757358 -27.9333 8 0.42 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 12
native pose available
 5.387341035556807 -25.685 15 0.75 - Best 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
882 3.68015874069592 -0.758599 -23.1905 0 17 14 0.67 0.00 0.00 0.00 - no geometry warning; 18 clashes; 1 protein contact clash; moderate strain Δ 18.0 Open pose
880 4.760586587214268 -0.789752 -25.2392 0 19 15 0.71 0.00 0.00 0.00 - no geometry warning; 16 clashes; 6 protein contact clashes; moderate strain Δ 17.9 Open pose
876 4.865720514621524 -0.80982 -25.2682 0 19 15 0.71 0.00 0.00 0.00 - no geometry warning; 17 clashes; 6 protein contact clashes; moderate strain Δ 18.3 Open pose
878 5.717936949193543 -0.823674 -25.1139 0 21 20 0.95 0.00 0.00 0.00 - no geometry warning; 18 clashes; 7 protein contact clashes; high strain Δ 22.2 Open pose
883 7.483230480035522 -0.74954 -21.634 0 19 15 0.71 0.00 0.00 0.00 - no geometry warning; 19 clashes; 12 protein contact clashes; high strain Δ 24.6 Open pose
881 6.176569636524991 -0.838986 -26.0928 0 19 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash; moderate strain Δ 18.5 Open pose
873 6.2987060644719 -0.84473 -26.2076 0 19 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash; moderate strain Δ 18.7 Open pose
877 6.460596193474383 -0.823996 -25.8147 0 19 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash; moderate strain Δ 18.9 Open pose
874 7.455804747405748 -0.790897 -20.6835 0 17 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 19 clashes; 1 protein clash; high strain Δ 21.8 Open pose
884 55.83634397036696 -0.843594 -26.1424 0 18 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
875 58.73167053078245 -0.687968 -20.6455 0 18 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
879 59.98350652153543 -0.688332 -19.289 0 19 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 3 protein clashes Open pose
T08 — T08 12 poses · report dockmulti_91311c650f2e_T08
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
618 4.753718222757358 -0.879782 -27.9333 0 11 8 0.42 0.00 0.00 0.00 - no geometry warning; 16 clashes; 6 protein contact clashes; moderate strain Δ 18.3 Open pose
614 5.2705305231790405 -0.881861 -28.2029 0 11 8 0.42 0.00 0.00 0.00 - no geometry warning; 16 clashes; 8 protein contact clashes; moderate strain Δ 17.6 Open pose
610 5.896851545489233 -0.88753 -28.019 1 13 9 0.47 0.00 0.00 0.00 - no geometry warning; 16 clashes; 10 protein contact clashes; moderate strain Δ 18.5 Open pose
609 5.912714715887796 -1.02151 -29.0331 1 18 16 0.84 0.00 0.00 0.00 - no geometry warning; 19 clashes; 8 protein contact clashes; high strain Δ 23.7 Open pose
611 7.781050852582138 -1.01052 -24.7664 1 16 15 0.79 0.17 0.20 0.20 - no geometry warning; 20 clashes; 12 protein contact clashes; high strain Δ 29.8 Open pose
613 8.164514631771638 -0.879609 -27.0241 0 17 15 0.79 0.00 0.00 0.00 - no geometry warning; 17 clashes; 17 protein contact clashes; high strain Δ 20.1 Open pose
615 5.871673633146488 -1.02301 -27.44 0 15 14 0.74 0.00 0.00 0.00 - yes excluded; hard geometry fail; 1 severe clash; 6 protein contact clashes; high strain Δ 21.9 Open pose
620 6.890565349006715 -0.992624 -28.6432 0 15 13 0.68 0.00 0.00 0.00 - yes excluded; geometry warning; 22 clashes; 1 protein clash; high strain Δ 20.2 Open pose
617 7.25695253679321 -0.943383 -24.9559 0 17 16 0.84 0.00 0.00 0.00 - yes excluded; hard geometry fail; 1 severe clash; 9 protein contact clashes; high strain Δ 25.8 Open pose
616 56.02875660341615 -1.00343 -28.9633 0 15 13 0.68 0.00 0.00 0.00 - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
619 56.83784189917394 -1.00164 -26.3548 0 15 14 0.74 0.00 0.00 0.00 - yes excluded; hard geometry fail; 1 severe clash; 10 protein contact clashes Open pose
612 57.4222504101707 -1.08289 -32.3895 1 17 15 0.79 0.00 0.00 0.00 - yes excluded; geometry warning; 19 clashes; 2 protein clashes Open pose
T03 — T03 12 poses · report dockmulti_91311c650f2e_T03
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
806 5.387341035556807 -0.80016 -25.685 0 18 15 0.75 0.00 0.00 0.00 - no geometry warning; 16 clashes; 9 protein contact clashes; moderate strain Δ 16.3 Open pose
801 6.1364179169700765 -0.774794 -24.3976 0 14 11 0.55 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash; moderate strain Δ 19.9 Open pose
803 6.696921226225941 -0.778381 -24.3934 0 18 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 22.1 Open pose
802 6.737152572584959 -0.80934 -24.9207 0 18 18 0.90 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash; moderate strain Δ 18.9 Open pose
800 6.828955810971412 -0.797342 -23.8658 0 19 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash; moderate strain Δ 19.3 Open pose
807 6.924363385512182 -0.789267 -24.8433 0 18 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 20.6 Open pose
798 7.197254895005341 -0.83178 -25.6924 0 16 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash; moderate strain Δ 18.8 Open pose
797 7.481414084461965 -0.82142 -26.2502 0 21 17 0.85 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 17.6 Open pose
805 7.9142323766242315 -0.819836 -26.4257 0 21 17 0.85 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash; moderate strain Δ 17.2 Open pose
804 57.194339723439576 -0.77967 -23.1691 0 19 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
799 57.975958599277476 -0.773564 -19.6304 0 18 15 0.75 0.00 0.00 0.00 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash Open pose
808 58.975628311942216 -0.757633 -22.2892 0 18 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 21 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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