FAIRMol

OSA_Lib_182

ID 2938

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+]([C@]23C[C@H](NCCC[NH+]4CCCC4)[C@H]([C@@H](c4ccccc4)C2)[C@H](c2ccccc2)C3)CC1

Formula: C32H48N4+2 | MW: 488.7640000000002

LogP: 1.9638000000000047 | TPSA: 24.15

HBA/HBD: 2/3 | RotB: 8

InChIKey: NNVXQGDDNWNOSQ-RTMXLORFSA-P

Recognized patterns

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

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.646964-
DOCK_BASE_INTER_RANK-0.359237-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK5.067190-
DOCK_FINAL_RANK3.240551-
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:ASN4021-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET701-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.740913-
DOCK_MAX_CLASH_OVERLAP0.740934-
DOCK_POSE_COUNT24-
DOCK_POSE_COUNT24-
DOCK_PRE_RANK4.117360-
DOCK_PRE_RANK2.287604-
DOCK_PRIMARY_POSE_ID36364-
DOCK_PRIMARY_POSE_ID48017-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ALA90;A:ASN91;A:GLY214;A:GLY215;A:GLY85;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:SER86;A:TRP92;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:SER394;A:SER395;A:THR397-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCNCC4)CC(NCCC[NH+]4CCCC4)C2C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCNCC4)CC(NCCC[NH+]4CCCC4)C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-21.462700-
DOCK_SCORE-13.480700-
DOCK_SCORE_INTER-23.290700-
DOCK_SCORE_INTER-12.932500-
DOCK_SCORE_INTER_KCAL-5.562891-
DOCK_SCORE_INTER_KCAL-3.088876-
DOCK_SCORE_INTER_NORM-0.646964-
DOCK_SCORE_INTER_NORM-0.359237-
DOCK_SCORE_INTRA1.828050-
DOCK_SCORE_INTRA-0.548121-
DOCK_SCORE_INTRA_KCAL0.436622-
DOCK_SCORE_INTRA_KCAL-0.130917-
DOCK_SCORE_INTRA_NORM0.050779-
DOCK_SCORE_INTRA_NORM-0.015226-
DOCK_SCORE_KCAL-5.126280-
DOCK_SCORE_KCAL-3.219811-
DOCK_SCORE_NORM-0.596185-
DOCK_SCORE_NORM-0.374463-
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_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC32H48N4+2-
DOCK_SOURCE_FORMULAC32H48N4+2-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP1.963800-
DOCK_SOURCE_LOGP1.963800-
DOCK_SOURCE_MW488.764000-
DOCK_SOURCE_MW488.764000-
DOCK_SOURCE_NAMEOSA_Lib_182-
DOCK_SOURCE_NAMEOSA_Lib_182-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA24.150000-
DOCK_SOURCE_TPSA24.150000-
DOCK_STRAIN_DELTA27.830499-
DOCK_STRAIN_DELTA27.882456-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT16-
DOCK_TARGETT20-
EXACT_MASS488.38680037617996Da
FORMULAC32H48N4+2-
HBA2-
HBD3-
LOGP1.9638000000000047-
MOL_WEIGHT488.7640000000002g/mol
QED_SCORE0.4952060235874858-
ROTATABLE_BONDS8-
TPSA24.15A^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
T20 T20 dockmulti_91311c650f2e_T20 24
native pose available
 3.2405512206144866 -13.4807 7 0.88 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 24
native pose available
 5.067190158746641 -21.4627 8 0.67 - Best pose
T20 — T20 24 poses · report dockmulti_91311c650f2e_T20
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
1052 3.2405512206144866 -0.359237 -13.4807 2 10 7 0.88 0.50 1.00 1.00 - no geometry warning; 13 clashes; high strain Δ 27.9 Open pose
1037 4.06634005138742 -0.418225 -11.2145 3 13 6 0.75 0.50 1.00 1.00 - no geometry warning; 13 clashes; 1 protein contact clash; high strain Δ 35.1 Open pose
1054 4.35254149905635 -0.401653 -13.3998 1 12 7 0.88 0.00 0.00 0.00 - no geometry warning; 15 clashes; 2 protein contact clashes; high strain Δ 27.6 Open pose
1056 4.457816677017194 -0.405522 -13.5411 2 13 6 0.75 0.00 0.00 0.00 - no geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 23.6 Open pose
1046 4.883522494542668 -0.503504 -16.3462 2 12 6 0.75 0.50 1.00 1.00 - no geometry warning; 17 clashes; 4 protein contact clashes; high strain Δ 24.1 Open pose
1039 4.89630851241486 -0.4041 -11.0662 3 13 6 0.75 0.50 1.00 1.00 - no geometry warning; 17 clashes; 1 protein contact clash; high strain Δ 35.9 Open pose
1041 4.899044430323735 -0.44068 -13.289 1 14 7 0.88 0.00 0.00 0.00 - no geometry warning; 15 clashes; 3 protein contact clashes; high strain Δ 31.4 Open pose
1048 5.6699471191408515 -0.382142 -7.99073 2 11 6 0.75 0.00 0.00 0.00 - no geometry warning; 16 clashes; 4 protein contact clashes; high strain Δ 38.2 Open pose
1040 6.427489806592358 -0.390667 -10.9765 3 9 4 0.50 0.50 1.00 1.00 - no geometry warning; 15 clashes; 3 protein contact clashes; high strain Δ 57.9 Open pose
1036 53.82430996529683 -0.503823 -17.1558 2 11 7 0.88 0.50 1.00 1.00 - no geometry warning; 15 clashes; 4 protein contact clashes Open pose
1033 53.862843248043305 -0.514718 -15.0308 3 13 6 0.75 0.50 1.00 1.00 - no geometry warning; 17 clashes; 3 protein contact clashes Open pose
1051 53.865392306479016 -0.421549 -12.1132 2 13 6 0.75 0.50 1.00 1.00 - no geometry warning; 13 clashes; 5 protein contact clashes Open pose
1049 54.20045802474541 -0.465145 -13.7917 3 14 6 0.75 0.50 1.00 1.00 - no geometry warning; 16 clashes; 4 protein contact clashes Open pose
1053 54.22342951018973 -0.385131 -9.88398 1 11 7 0.88 0.00 0.00 0.00 - no geometry warning; 17 clashes; 3 protein contact clashes Open pose
1050 54.45041366344751 -0.481154 -11.3556 3 10 7 0.88 0.00 0.00 0.00 - no geometry warning; 15 clashes; 5 protein contact clashes Open pose
1034 54.47280939292409 -0.403712 -12.1711 5 15 6 0.75 0.50 1.00 1.00 - no geometry warning; 14 clashes; 6 protein contact clashes Open pose
1038 54.5819650909601 -0.483845 -15.7966 2 12 6 0.75 0.50 1.00 1.00 - no geometry warning; 15 clashes; 6 protein contact clashes Open pose
1045 54.64576817333785 -0.391688 -12.8607 1 12 7 0.88 0.00 0.00 0.00 - no geometry warning; 15 clashes; 6 protein contact clashes Open pose
1044 54.87114638071955 -0.486262 -16.1084 3 11 7 0.88 0.50 1.00 1.00 - no geometry warning; 16 clashes; 6 protein contact clashes Open pose
1043 55.35436423709615 -0.423778 -12.0288 3 13 8 1.00 0.50 1.00 1.00 - no geometry warning; 14 clashes; 9 protein contact clashes Open pose
1042 55.69488515360489 -0.480858 -12.6604 2 10 7 0.88 0.00 0.00 0.00 - no geometry warning; 19 clashes; 7 protein contact clashes Open pose
1047 55.949752102992775 -0.395615 -10.8837 2 12 7 0.88 0.50 1.00 1.00 - no geometry warning; 19 clashes; 8 protein contact clashes Open pose
1035 55.830836131415225 -0.445522 -13.887 2 14 7 0.88 0.50 1.00 1.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
1055 56.48090780874384 -0.49999 -13.9075 4 11 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash 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
1723 5.067190158746641 -0.646964 -21.4627 3 15 8 0.67 - - - - no geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 27.8 Open pose
1719 5.444416800352607 -0.594301 -18.0428 2 15 10 0.83 - - - - no geometry warning; 18 clashes; 3 protein contact clashes; high strain Δ 34.7 Open pose
1726 5.49324341343706 -0.531038 -16.4599 2 15 8 0.67 - - - - no geometry warning; 16 clashes; 4 protein contact clashes; high strain Δ 33.3 Open pose
1722 5.523504643670487 -0.513447 -16.7321 4 17 12 1.00 - - - - no geometry warning; 14 clashes; 6 protein contact clashes; high strain Δ 28.2 Open pose
1718 6.039315070780356 -0.668732 -20.9295 3 14 8 0.67 - - - - no geometry warning; 18 clashes; 7 protein contact clashes; high strain Δ 24.7 Open pose
1705 6.9233495055030225 -0.619309 -19.0833 3 17 9 0.75 - - - - no geometry warning; 15 clashes; 4 protein contact clashes; high strain Δ 64.1 Open pose
1709 7.076762265993783 -0.504853 -16.0799 1 15 10 0.83 - - - - no geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 46.4 Open pose
1713 8.798944984567951 -0.601547 -19.6463 3 17 8 0.67 - - - - no geometry warning; 16 clashes; 15 protein contact clashes; high strain Δ 39.7 Open pose
1725 56.14090230282923 -0.469632 -16.2656 2 13 9 0.75 - - - - no geometry warning; 15 clashes; 11 protein contact clashes Open pose
1711 9.164655350125276 -0.438691 -14.4224 2 12 7 0.58 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 73.0 Open pose
1704 55.52138443823384 -0.507969 -17.84 1 16 10 0.83 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1710 56.005419340779525 -0.535171 -12.4892 3 16 8 0.67 - - - - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
1721 56.269223476031044 -0.617215 -20.013 2 16 8 0.67 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1724 56.32231978658003 -0.414796 -13.5351 0 16 10 0.83 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1706 56.37369355406246 -0.555776 -19.3369 3 16 11 0.92 - - - - yes excluded; geometry warning; 13 clashes; 2 protein clashes Open pose
1717 57.002886591088 -0.492029 -16.8026 1 14 8 0.67 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1714 57.24751635895572 -0.57502 -18.3189 3 16 11 0.92 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1707 57.30863368886529 -0.604473 -17.8777 4 15 7 0.58 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1712 57.58950122517399 -0.457645 -12.4328 1 17 8 0.67 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1727 57.69570910362325 -0.483905 -15.1898 2 14 9 0.75 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
1708 58.60056453588705 -0.501166 -16.1431 1 14 7 0.58 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
1715 58.828233186583404 -0.554364 -15.4175 4 15 8 0.67 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
1716 59.13494855381029 -0.465488 -13.4845 2 12 8 0.67 - - - - yes excluded; geometry warning; 14 clashes; 3 protein clashes Open pose
1720 59.4494741728093 -0.514307 -17.3631 1 16 9 0.75 - - - - yes excluded; geometry warning; 13 clashes; 2 protein clashes 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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