FAIRMol

OSA_Lib_272

ID 50

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

SMILES: C[NH+]1CCN(CC[N@H+](C)[C@]23CNC[C@H]([C@@H](c4ccccc4)C2)[C@@H](c2ccccc2)C3)CC1

Formula: C28H42N4+2 | MW: 434.6720000000002

LogP: 0.6510000000000042 | TPSA: 24.150000000000002

HBA/HBD: 2/3 | RotB: 6

InChIKey: MFIURHIBXVRJHT-BIYDSLDMSA-P

Recognized patterns

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

Bio motif

H-bond acceptor N H-bond donor ×3 Gatekeeper aromatic ×2 Ionizable base P-gp efflux flag

Functional group

Secondary amine Tertiary amine

Ring system

Benzene ×2 Piperazine Cyclohexane Azepane ×2 Hexahydropyrimidine Tetrahydropyrimidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.736307-
DOCK_BASE_INTER_RANK-0.710630-
DOCK_BASE_INTER_RANK-0.539069-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK3.132526-
DOCK_FINAL_RANK3.270101-
DOCK_FINAL_RANK3.885470-
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:ALA321-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO261-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
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:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.613858-
DOCK_MAX_CLASH_OVERLAP0.613818-
DOCK_MAX_CLASH_OVERLAP0.613215-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK2.427173-
DOCK_PRE_RANK2.851412-
DOCK_PRE_RANK3.490919-
DOCK_PRIMARY_POSE_ID1701-
DOCK_PRIMARY_POSE_ID5107-
DOCK_PRIMARY_POSE_ID33199-
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_T15-
DOCK_RESIDUE_CONTACTSA:ARG29;A:ASP22;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TRP25;A:VAL116-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER44;A:SER86;A:THR83;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_SCAFFOLDc1ccc(C2CC3([NH2+]CCN4CC[NH2+]CC4)CNCC2C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3([NH2+]CCN4CC[NH2+]CC4)CNCC2C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3([NH2+]CCN4CC[NH2+]CC4)CNCC2C(c2ccccc2)C3)cc1-
DOCK_SCORE-24.563700-
DOCK_SCORE-24.332600-
DOCK_SCORE-18.225900-
DOCK_SCORE_INTER-23.561800-
DOCK_SCORE_INTER-22.740100-
DOCK_SCORE_INTER-17.250200-
DOCK_SCORE_INTER_KCAL-5.627642-
DOCK_SCORE_INTER_KCAL-5.431382-
DOCK_SCORE_INTER_KCAL-4.120141-
DOCK_SCORE_INTER_NORM-0.736307-
DOCK_SCORE_INTER_NORM-0.710630-
DOCK_SCORE_INTER_NORM-0.539069-
DOCK_SCORE_INTRA-1.001870-
DOCK_SCORE_INTRA-1.592440-
DOCK_SCORE_INTRA-0.975693-
DOCK_SCORE_INTRA_KCAL-0.239293-
DOCK_SCORE_INTRA_KCAL-0.380348-
DOCK_SCORE_INTRA_KCAL-0.233040-
DOCK_SCORE_INTRA_NORM-0.031308-
DOCK_SCORE_INTRA_NORM-0.049764-
DOCK_SCORE_INTRA_NORM-0.030490-
DOCK_SCORE_KCAL-5.866941-
DOCK_SCORE_KCAL-5.811744-
DOCK_SCORE_KCAL-4.353183-
DOCK_SCORE_NORM-0.767616-
DOCK_SCORE_NORM-0.760393-
DOCK_SCORE_NORM-0.569559-
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_T15_top1000.sdf-
DOCK_SOURCE_FORMULAC28H42N4+2-
DOCK_SOURCE_FORMULAC28H42N4+2-
DOCK_SOURCE_FORMULAC28H42N4+2-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP0.651000-
DOCK_SOURCE_LOGP0.651000-
DOCK_SOURCE_LOGP0.651000-
DOCK_SOURCE_MW434.672000-
DOCK_SOURCE_MW434.672000-
DOCK_SOURCE_MW434.672000-
DOCK_SOURCE_NAMEOSA_Lib_272-
DOCK_SOURCE_NAMEOSA_Lib_272-
DOCK_SOURCE_NAMEOSA_Lib_272-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA24.150000-
DOCK_SOURCE_TPSA24.150000-
DOCK_SOURCE_TPSA24.150000-
DOCK_STRAIN_DELTA23.755890-
DOCK_STRAIN_DELTA18.978142-
DOCK_STRAIN_DELTA18.575841-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT15-
EXACT_MASS434.33985018417997Da
FORMULAC28H42N4+2-
HBA2-
HBD3-
LOGP0.6510000000000042-
MOL_WEIGHT434.6720000000002g/mol
QED_SCORE0.6221125937875203-
ROTATABLE_BONDS6-
TPSA24.150000000000002A^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 16
native pose available
 3.132526279726889 -24.5637 12 0.57 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 8
native pose available
 3.2701007662749753 -24.3326 15 0.75 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 8
native pose available
 3.885469622544198 -18.2259 10 0.77 - Best 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
1701 3.132526279726889 -0.736307 -24.5637 1 17 12 0.57 0.20 0.20 0.20 - no geometry warning; 10 clashes; 3 protein contact clashes; high strain Δ 23.8 Open pose
1697 4.574136278490505 -0.730567 -20.615 1 20 18 0.86 0.00 0.00 0.00 - no geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 26.3 Open pose
1693 5.03605343890424 -0.64168 -18.411 0 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 14 clashes; 3 protein contact clashes; high strain Δ 39.6 Open pose
1707 5.185468018007603 -0.716972 -22.6207 1 18 14 0.67 0.20 0.20 0.20 - no geometry warning; 12 clashes; 6 protein contact clashes; high strain Δ 35.5 Open pose
1702 5.567468163510239 -0.798251 -24.8223 0 21 19 0.90 0.00 0.00 0.00 - no geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 28.6 Open pose
1694 8.462315117975 -0.664013 -19.17 0 18 16 0.76 0.00 0.00 0.00 - no geometry warning; 15 clashes; 10 protein contact clashes; high strain Δ 63.3 Open pose
1696 5.511890386989149 -0.707284 -21.5687 1 20 19 0.90 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 27.8 Open pose
1700 6.148806879373853 -0.763972 -21.8135 1 21 19 0.90 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 27.6 Open pose
1698 6.775542512835302 -0.680833 -21.9256 1 19 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 29.0 Open pose
1705 54.032298636208594 -0.63506 -21.7804 1 16 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
1708 55.19125962618352 -0.771449 -23.6311 0 20 18 0.86 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1706 55.22819625549356 -0.667334 -20.1879 0 19 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
1695 55.84674998725165 -0.793139 -24.4966 2 21 18 0.86 0.20 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1703 56.91349338243778 -0.690025 -19.9235 1 19 17 0.81 0.20 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
1699 56.9997093987669 -0.706143 -20.9269 1 20 18 0.86 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1704 58.18824926382433 -0.718902 -23.3437 2 19 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
T03 — T03 8 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
1789 3.2701007662749753 -0.71063 -24.3326 1 19 15 0.75 0.00 0.00 0.00 - no geometry warning; 13 clashes; 2 protein contact clashes; moderate strain Δ 19.0 Open pose
1795 4.653014785414812 -0.723794 -20.3622 0 16 13 0.65 0.00 0.00 0.00 - no geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 26.5 Open pose
1796 5.027280693034216 -0.754998 -20.2813 0 15 13 0.65 0.00 0.00 0.00 - no geometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 23.8 Open pose
1794 56.218586760286854 -0.720832 -22.0849 1 16 13 0.65 0.14 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1793 56.403487044266605 -0.726332 -23.5847 1 15 13 0.65 0.14 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
1791 57.74465065911244 -0.77005 -22.584 1 19 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1790 57.88741883654742 -0.773795 -23.0962 1 19 17 0.85 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 3 protein clashes Open pose
1792 59.24380212948986 -0.677457 -20.9181 1 20 17 0.85 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 2 protein clashes Open pose
T15 — T15 8 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
2357 3.885469622544198 -0.539069 -18.2259 0 14 10 0.77 - - - - no geometry warning; 12 clashes; 4 protein contact clashes; moderate strain Δ 18.6 Open pose
2362 4.808193395297528 -0.686176 -19.0555 2 15 9 0.69 - - - - no geometry warning; 12 clashes; 7 protein contact clashes; high strain Δ 27.3 Open pose
2358 4.808998331187553 -0.741395 -20.7958 2 15 9 0.69 - - - - no geometry warning; 12 clashes; 6 protein contact clashes; high strain Δ 31.5 Open pose
2356 54.006419328426865 -0.663073 -19.8961 2 14 7 0.54 - - - - no geometry warning; 11 clashes; 8 protein contact clashes Open pose
2359 55.82204854659421 -0.685755 -22.3669 2 16 9 0.69 - - - - no geometry warning; 12 clashes; 13 protein contact clashes Open pose
2360 54.616555952347646 -0.50821 -17.9645 2 18 12 0.92 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2361 56.106117735020696 -0.583201 -19.2164 2 14 10 0.77 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2363 56.564461650905315 -0.615544 -18.3154 2 17 11 0.85 - - - - yes excluded; geometry warning; 14 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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