FAIRMol

OSA_Lib_50

ID 2667

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (48)
2D structure

SMILES: CN1CC[NH+](CC(=O)N[C@@H]2C[C@]3([NH+]4CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1

Formula: C32H46N4O+2 | MW: 502.7470000000002

LogP: 1.490400000000004 | TPSA: 41.22

HBA/HBD: 2/3 | RotB: 6

InChIKey: RDNNQBIJCSTXLF-KGRCYKDCSA-P

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator P-gp efflux flag

Functional group

Carbonyl Amide Secondary amine Tertiary amine

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.631566-
DOCK_BASE_INTER_RANK-0.541974-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK4.814796-
DOCK_FINAL_RANK6.531150-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET701-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER871-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
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: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_MAX_CLASH_OVERLAP0.709485-
DOCK_MAX_CLASH_OVERLAP0.710048-
DOCK_POSE_COUNT24-
DOCK_POSE_COUNT24-
DOCK_PRE_RANK3.616226-
DOCK_PRE_RANK5.345019-
DOCK_PRIMARY_POSE_ID31843-
DOCK_PRIMARY_POSE_ID35535-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:GLY214;B:GLY215;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO187;B:PRO212;B:PRO213;B:SER86;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA90;A:ARG74;A:ASN91;A:GLY214;A:GLY215;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:SER86;A:SER87;A:VAL88-
DOCK_SCAFFOLDO=C(C[NH+]1CCNCC1)NC1CC2([NH+]3CCCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCAFFOLDO=C(CN1CC[NH2+]CC1)NC1CC2([NH+]3CCCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-24.986500-
DOCK_SCORE-22.396400-
DOCK_SCORE_INTER-23.367900-
DOCK_SCORE_INTER-20.053000-
DOCK_SCORE_INTER_KCAL-5.581329-
DOCK_SCORE_INTER_KCAL-4.789579-
DOCK_SCORE_INTER_NORM-0.631566-
DOCK_SCORE_INTER_NORM-0.541974-
DOCK_SCORE_INTRA-1.618530-
DOCK_SCORE_INTRA-2.343390-
DOCK_SCORE_INTRA_KCAL-0.386579-
DOCK_SCORE_INTRA_KCAL-0.559709-
DOCK_SCORE_INTRA_NORM-0.043744-
DOCK_SCORE_INTRA_NORM-0.063335-
DOCK_SCORE_KCAL-5.967926-
DOCK_SCORE_KCAL-5.349291-
DOCK_SCORE_NORM-0.675310-
DOCK_SCORE_NORM-0.605309-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
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_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC32H46N4O+2-
DOCK_SOURCE_FORMULAC32H46N4O+2-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_LOGP1.490400-
DOCK_SOURCE_LOGP1.490400-
DOCK_SOURCE_MW502.747000-
DOCK_SOURCE_MW502.747000-
DOCK_SOURCE_NAMEOSA_Lib_50-
DOCK_SOURCE_NAMEOSA_Lib_51-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA41.220000-
DOCK_SOURCE_TPSA41.220000-
DOCK_STRAIN_DELTA31.976163-
DOCK_STRAIN_DELTA31.768844-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT15-
DOCK_TARGETT16-
EXACT_MASS502.36606493218Da
FORMULAC32H46N4O+2-
HBA2-
HBD3-
LOGP1.490400000000004-
MOL_WEIGHT502.7470000000002g/mol
QED_SCORE0.5604536540451696-
ROTATABLE_BONDS6-
TPSA41.22A^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
 4.81479566428925 -24.9865 10 0.77 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 24
native pose available
 6.531149879556758 -22.3964 11 0.92 - 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
1001 4.81479566428925 -0.631566 -24.9865 2 15 10 0.77 - - - - no geometry warning; 14 clashes; 4 protein contact clashes; high strain Δ 32.0 Open pose
1021 5.225644845588434 -0.458245 -16.1778 1 17 11 0.85 - - - - no geometry warning; 17 clashes; 3 protein contact clashes; high strain Δ 29.5 Open pose
1003 5.486216259562305 -0.608456 -22.4998 2 14 9 0.69 - - - - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 20.8 Open pose
1007 5.509448345398526 -0.630576 -26.796 2 18 9 0.69 - - - - no geometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 31.9 Open pose
1018 7.066297127991379 -0.558515 -23.8263 3 14 8 0.62 - - - - no geometry warning; 16 clashes; 9 protein contact clashes; high strain Δ 36.8 Open pose
999 7.715320156773489 -0.592667 -19.7846 3 15 8 0.62 - - - - no geometry warning; 17 clashes; 9 protein contact clashes; high strain Δ 46.7 Open pose
1012 54.593543089920935 -0.482707 -17.08 1 16 11 0.85 - - - - no geometry warning; 19 clashes; 3 protein contact clashes Open pose
1006 55.03614858882351 -0.522961 -18.4874 2 16 9 0.69 - - - - no geometry warning; 17 clashes; 6 protein contact clashes Open pose
1008 55.18972765744112 -0.577797 -21.9211 1 17 10 0.77 - - - - no geometry warning; 18 clashes; 7 protein contact clashes Open pose
1013 55.401930899920046 -0.487616 -15.3185 3 14 12 0.92 - - - - no geometry warning; 19 clashes; 6 protein contact clashes Open pose
1009 55.58442828478711 -0.60855 -25.8736 1 18 12 0.92 - - - - no geometry warning; 16 clashes; 9 protein contact clashes Open pose
1014 56.75134311295377 -0.591498 -23.5956 3 17 11 0.85 - - - - no geometry warning; 18 clashes; 12 protein contact clashes Open pose
1016 56.933337562468026 -0.526114 -18.2501 2 18 11 0.85 - - - - no geometry warning; 20 clashes; 11 protein contact clashes Open pose
1011 57.58979843707503 -0.582963 -23.199 2 16 10 0.77 - - - - no geometry warning; 18 clashes; 15 protein contact clashes Open pose
1002 56.517126363253745 -0.59224 -22.2866 3 13 8 0.62 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1000 56.73340355800069 -0.575738 -18.2608 1 15 11 0.85 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1010 57.138421460934595 -0.509511 -18.2684 2 14 8 0.62 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1015 57.2906988919908 -0.678019 -23.8561 4 16 11 0.85 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1020 57.30685291234053 -0.513918 -17.1476 2 15 10 0.77 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1019 57.5503335049509 -0.55602 -19.089 3 17 10 0.77 - - - - yes excluded; geometry warning; 21 clashes; 1 protein clash Open pose
998 57.572782699971924 -0.62482 -25.2396 4 16 10 0.77 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1004 57.79672757678629 -0.494218 -16.1926 3 16 10 0.77 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
1017 57.86557887363558 -0.738066 -25.301 2 18 12 0.92 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
1005 57.93000426173228 -0.486312 -17.6377 2 12 9 0.69 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
T16 — T16 24 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
894 6.531149879556758 -0.541974 -22.3964 1 15 11 0.92 - - - - no geometry warning; 17 clashes; 8 protein contact clashes; high strain Δ 31.8 Open pose
890 6.762806583474566 -0.546047 -18.0799 3 15 7 0.58 - - - - no geometry warning; 19 clashes; 8 protein contact clashes; high strain Δ 27.9 Open pose
903 6.850626828475404 -0.580121 -24.314 3 15 8 0.67 - - - - no geometry warning; 17 clashes; 7 protein contact clashes; high strain Δ 39.1 Open pose
895 7.111624226566952 -0.518625 -18.3195 0 15 7 0.58 - - - - no geometry warning; 16 clashes; 10 protein contact clashes; high strain Δ 32.5 Open pose
904 55.24579980291634 -0.587935 -22.5876 4 17 10 0.83 - - - - no geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 41.0 Open pose
899 55.44086016310979 -0.591186 -23.4969 2 15 10 0.83 - - - - no geometry warning; 17 clashes; 8 protein contact clashes Open pose
883 56.05962616522422 -0.55641 -20.5998 2 11 6 0.50 - - - - no geometry warning; 16 clashes; 11 protein contact clashes Open pose
884 56.131309635098035 -0.495433 -15.7986 2 13 8 0.67 - - - - no geometry warning; 19 clashes; 9 protein contact clashes Open pose
898 56.69385842922502 -0.55124 -18.7257 2 16 7 0.58 - - - - no geometry warning; 17 clashes; 12 protein contact clashes Open pose
896 57.06723820266551 -0.548965 -19.3246 2 14 8 0.67 - - - - no geometry warning; 19 clashes; 12 protein contact clashes Open pose
906 55.48598600469096 -0.443638 -15.6574 1 18 10 0.83 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
886 55.62651154830294 -0.528564 -21.9241 1 16 8 0.67 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
892 56.285120053457646 -0.551052 -22.9229 4 17 7 0.58 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
888 56.374173159890496 -0.611096 -23.5813 3 16 9 0.75 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
905 56.99629855706343 -0.636593 -22.6203 3 15 7 0.58 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
891 57.00943323006721 -0.604732 -21.6766 1 14 10 0.83 - - - - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
902 57.24197063978798 -0.615107 -21.1077 2 17 10 0.83 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
897 57.35367524444494 -0.661681 -23.4652 3 16 8 0.67 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
885 57.64487429629229 -0.678223 -26.6725 3 15 9 0.75 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
887 57.69798014676873 -0.572607 -24.9235 0 15 8 0.67 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
889 58.14170987612246 -0.633606 -22.2417 3 15 8 0.67 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
901 59.002636190364356 -0.658418 -22.3136 2 17 9 0.75 - - - - yes excluded; geometry warning; 19 clashes; 2 protein clashes Open pose
893 59.310415304473736 -0.630558 -22.8349 3 17 8 0.67 - - - - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose
900 61.2186645178504 -0.500948 -13.5403 3 18 10 0.83 - - - - yes excluded; geometry warning; 17 clashes; 3 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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