FAIRMol

OSA_Lib_281

ID 1793

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

SMILES: C[N@H+](CCC[NH+]1CCCC1)[C@]12CNC[C@H]([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2

Formula: C28H41N3+2 | MW: 419.65700000000027

LogP: 1.8895000000000024 | TPSA: 20.91

HBA/HBD: 1/3 | RotB: 7

InChIKey: GDMMGFBRMHXBOC-LJWNLINESA-P

Recognized patterns

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

Bio motif

H-bond donor ×3 Gatekeeper aromatic ×2 Ionizable base

Functional group

Secondary amine

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.767235-
DOCK_BASE_INTER_RANK-0.646651-
DOCK_BASE_INTER_RANK-0.560701-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK2.531420-
DOCK_FINAL_RANK3.537774-
DOCK_FINAL_RANK2.755297-
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:ALA2091-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG521-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU951-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO701-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR691-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.613576-
DOCK_MAX_CLASH_OVERLAP0.613002-
DOCK_MAX_CLASH_OVERLAP0.612945-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT12-
DOCK_PRE_RANK1.837334-
DOCK_PRE_RANK2.678286-
DOCK_PRE_RANK2.343044-
DOCK_PRIMARY_POSE_ID15953-
DOCK_PRIMARY_POSE_ID21236-
DOCK_PRIMARY_POSE_ID37091-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ARG48;B:ASP52;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:SER44;B:SER86;B:THR83;B:TRP47;B:VAL156;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ARG52;A:ASN125;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:LEU95;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:PRO70;A:SER218;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ASN91;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:TYR69;A:VAL88-
DOCK_SCAFFOLDc1ccc(C2CC3([NH2+]CCC[NH+]4CCCC4)CNCC2C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3([NH2+]CCC[NH+]4CCCC4)CNCC2C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3([NH2+]CCC[NH+]4CCCC4)CNCC2C(c2ccccc2)C3)cc1-
DOCK_SCORE-18.331500-
DOCK_SCORE-15.179800-
DOCK_SCORE-16.017900-
DOCK_SCORE_INTER-23.784300-
DOCK_SCORE_INTER-20.046200-
DOCK_SCORE_INTER-17.381700-
DOCK_SCORE_INTER_KCAL-5.680785-
DOCK_SCORE_INTER_KCAL-4.787955-
DOCK_SCORE_INTER_KCAL-4.151550-
DOCK_SCORE_INTER_NORM-0.767235-
DOCK_SCORE_INTER_NORM-0.646651-
DOCK_SCORE_INTER_NORM-0.560701-
DOCK_SCORE_INTRA5.452790-
DOCK_SCORE_INTRA4.866410-
DOCK_SCORE_INTRA1.363830-
DOCK_SCORE_INTRA_KCAL1.302377-
DOCK_SCORE_INTRA_KCAL1.162323-
DOCK_SCORE_INTRA_KCAL0.325745-
DOCK_SCORE_INTRA_NORM0.175896-
DOCK_SCORE_INTRA_NORM0.156981-
DOCK_SCORE_INTRA_NORM0.043994-
DOCK_SCORE_KCAL-4.378405-
DOCK_SCORE_KCAL-3.625635-
DOCK_SCORE_KCAL-3.825811-
DOCK_SCORE_NORM-0.591338-
DOCK_SCORE_NORM-0.489670-
DOCK_SCORE_NORM-0.516707-
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_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC28H41N3+2-
DOCK_SOURCE_FORMULAC28H41N3+2-
DOCK_SOURCE_FORMULAC28H41N3+2-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP1.889500-
DOCK_SOURCE_LOGP1.889500-
DOCK_SOURCE_LOGP1.889500-
DOCK_SOURCE_MW419.657000-
DOCK_SOURCE_MW419.657000-
DOCK_SOURCE_MW419.657000-
DOCK_SOURCE_NAMEOSA_Lib_281-
DOCK_SOURCE_NAMEOSA_Lib_281-
DOCK_SOURCE_NAMEOSA_Lib_281-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA20.910000-
DOCK_SOURCE_TPSA20.910000-
DOCK_SOURCE_TPSA20.910000-
DOCK_STRAIN_DELTA23.568100-
DOCK_STRAIN_DELTA26.324809-
DOCK_STRAIN_DELTA18.870873-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT16-
EXACT_MASS419.32895115218Da
FORMULAC28H41N3+2-
HBA1-
HBD3-
LOGP1.8895000000000024-
MOL_WEIGHT419.65700000000027g/mol
QED_SCORE0.6263619602269549-
ROTATABLE_BONDS7-
TPSA20.91A^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
T09 T09 dockmulti_91311c650f2e_T09 16
native pose available
 2.5314197185458163 -18.3315 12 0.57 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 12
native pose available
 2.7552968398794864 -16.0179 8 0.67 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 8
native pose available
 3.537774235822014 -15.1798 14 0.78 - Best pose
T09 — T09 16 poses · report dockmulti_91311c650f2e_T09
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
756 2.5314197185458163 -0.767235 -18.3315 4 16 12 0.57 0.00 0.00 0.00 - no geometry warning; 11 clashes; 1 protein contact clash; high strain Δ 23.6 Open pose
746 3.4910628606531255 -0.602845 -19.0172 0 16 15 0.71 0.00 0.00 0.00 - no geometry warning; 12 clashes; 2 protein contact clashes; high strain Δ 27.8 Open pose
759 3.8808774067704896 -0.676888 -17.1609 1 17 15 0.71 0.00 0.00 0.00 - no geometry warning; 13 clashes; 3 protein contact clashes; high strain Δ 27.2 Open pose
753 3.976071426407535 -0.65521 -15.7022 1 17 15 0.71 0.00 0.00 0.00 - no geometry warning; 12 clashes; 2 protein contact clashes; high strain Δ 33.8 Open pose
745 4.003352622121526 -0.796907 -22.9214 2 20 17 0.81 0.00 0.00 0.00 - no geometry warning; 12 clashes; 5 protein contact clashes; high strain Δ 20.8 Open pose
748 4.012704479382455 -0.742479 -19.6637 2 18 14 0.67 0.00 0.00 0.00 - no geometry warning; 12 clashes; 5 protein contact clashes; high strain Δ 21.8 Open pose
754 4.7807609976815 -0.714368 -18.8939 1 18 17 0.81 0.00 0.00 0.00 - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 23.2 Open pose
758 4.8245085798508125 -0.53439 -15.3787 1 11 8 0.38 0.00 0.00 0.00 - no geometry warning; 12 clashes; 5 protein contact clashes; high strain Δ 31.5 Open pose
757 4.537602156760672 -0.804045 -21.3188 1 18 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 22.5 Open pose
750 53.96568999516051 -0.833756 -23.2483 1 18 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
749 54.18869494467201 -0.784647 -20.2784 1 20 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
747 54.975296185271134 -0.727765 -18.6071 2 17 14 0.67 0.14 0.33 0.33 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
751 55.403033485385365 -0.509694 -13.8242 0 13 9 0.43 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
760 55.77317472059965 -0.628303 -19.3139 1 13 8 0.38 0.14 0.17 0.17 - yes excluded; geometry warning; 9 clashes; 2 protein clashes Open pose
755 56.27019461054053 -0.606041 -16.7863 2 12 8 0.38 0.29 0.17 0.17 - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
752 60.522052717898426 -0.614183 -16.829 2 19 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 2 protein clashes Open pose
T16 — T16 12 poses · report dockmulti_91311c650f2e_T16
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
2450 2.7552968398794864 -0.560701 -16.0179 3 15 8 0.67 - - - - no geometry warning; 8 clashes; 3 protein contact clashes; moderate strain Δ 18.9 Open pose
2451 3.3346869836173587 -0.658222 -18.5768 3 16 7 0.58 - - - - no geometry warning; 9 clashes; 5 protein contact clashes; moderate strain Δ 18.2 Open pose
2454 4.032012246169153 -0.65071 -19.9677 4 15 7 0.58 - - - - no geometry warning; 12 clashes; 5 protein contact clashes; moderate strain Δ 18.7 Open pose
2455 5.223758295263671 -0.695789 -21.6553 3 15 6 0.50 - - - - no geometry warning; 9 clashes; 10 protein contact clashes; high strain Δ 24.6 Open pose
2448 5.514200944044016 -0.501924 -15.6556 4 14 9 0.75 - - - - no geometry warning; 11 clashes; 6 protein contact clashes; high strain Δ 39.5 Open pose
2445 54.073539372494025 -0.678486 -19.241 2 14 9 0.75 - - - - no geometry warning; 11 clashes; 8 protein contact clashes Open pose
2444 54.19938678238223 -0.623207 -19.0455 2 14 10 0.83 - - - - no geometry warning; 8 clashes; 10 protein contact clashes Open pose
2452 7.027859492542249 -0.722875 -19.2124 4 15 7 0.58 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 26.3 Open pose
2449 54.45715156037126 -0.566503 -17.0502 2 15 7 0.58 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
2447 55.456852524358546 -0.613612 -16.8723 2 14 9 0.75 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
2446 55.492615047672196 -0.732119 -19.8515 2 15 10 0.83 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
2453 56.69132847840885 -0.75193 -25.0495 3 16 7 0.58 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
T11 — T11 8 poses · report dockmulti_91311c650f2e_T11
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
720 3.537774235822014 -0.646651 -15.1798 2 22 14 0.78 0.20 0.20 0.25 - no geometry warning; 10 clashes; 3 protein contact clashes; high strain Δ 26.3 Open pose
714 3.5904080579376676 -0.725741 -23.3684 0 22 12 0.67 0.00 0.00 0.00 - no geometry warning; 8 clashes; 5 protein contact clashes; high strain Δ 26.1 Open pose
717 3.8573173656883855 -0.570354 -16.6484 0 20 12 0.67 0.00 0.00 0.00 - no geometry warning; 11 clashes; 3 protein contact clashes; high strain Δ 26.9 Open pose
716 53.437148693539996 -0.634014 -20.4247 1 22 12 0.67 0.00 0.00 0.00 - no geometry warning; 8 clashes; 7 protein contact clashes Open pose
719 54.22834552546922 -0.699355 -20.9614 0 19 13 0.72 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
721 55.71653261851717 -0.744244 -20.9496 1 21 14 0.78 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
718 55.72584598360069 -0.706161 -17.6278 0 20 13 0.72 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 2 protein clashes Open pose
715 56.45621082933314 -0.669192 -17.0053 0 21 13 0.72 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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