FAIRMol

OSA_Lib_189

ID 2961

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

Formula: C31H44N4O+2 | MW: 488.7200000000002

LogP: 1.1003000000000043 | TPSA: 41.22

HBA/HBD: 2/3 | RotB: 6

InChIKey: JMEBOTPBYJXUEW-YBDRYRLPSA-P

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Tetrahydropyrimidine 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 Pyrrolidine Cyclohexane ×3 Hexahydropyrimidine Tetrahydropyrimidine
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.499404-
DOCK_BASE_INTER_RANK-0.365031-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK5.287013-
DOCK_FINAL_RANK4.533927-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET701-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.659716-
DOCK_MAX_CLASH_OVERLAP0.659680-
DOCK_POSE_COUNT24-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK4.383316-
DOCK_PRE_RANK3.603446-
DOCK_PRIMARY_POSE_ID36480-
DOCK_PRIMARY_POSE_ID48085-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ARG74;A:GLY214;A:GLY215;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:THR397;A:THR463-
DOCK_SCAFFOLDO=C(C[NH+]1CCCC1)NC1CC2(N3CC[NH2+]CC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCAFFOLDO=C(C[NH+]1CCCC1)NC1CC2(N3CC[NH2+]CC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-21.050100-
DOCK_SCORE-14.153400-
DOCK_SCORE_INTER-17.978600-
DOCK_SCORE_INTER-13.141100-
DOCK_SCORE_INTER_KCAL-4.294117-
DOCK_SCORE_INTER_KCAL-3.138699-
DOCK_SCORE_INTER_NORM-0.499404-
DOCK_SCORE_INTER_NORM-0.365031-
DOCK_SCORE_INTRA-3.071530-
DOCK_SCORE_INTRA-1.012260-
DOCK_SCORE_INTRA_KCAL-0.733623-
DOCK_SCORE_INTRA_KCAL-0.241774-
DOCK_SCORE_INTRA_NORM-0.085320-
DOCK_SCORE_INTRA_NORM-0.028118-
DOCK_SCORE_KCAL-5.027732-
DOCK_SCORE_KCAL-3.380483-
DOCK_SCORE_NORM-0.584725-
DOCK_SCORE_NORM-0.393149-
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_FORMULAC31H44N4O+2-
DOCK_SOURCE_FORMULAC31H44N4O+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_LOGP1.100300-
DOCK_SOURCE_LOGP1.100300-
DOCK_SOURCE_MW488.720000-
DOCK_SOURCE_MW488.720000-
DOCK_SOURCE_NAMEOSA_Lib_189-
DOCK_SOURCE_NAMEOSA_Lib_189-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA41.220000-
DOCK_SOURCE_TPSA41.220000-
DOCK_STRAIN_DELTA27.061624-
DOCK_STRAIN_DELTA27.508023-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT16-
DOCK_TARGETT20-
EXACT_MASS488.35041486818Da
FORMULAC31H44N4O+2-
HBA2-
HBD3-
LOGP1.1003000000000043-
MOL_WEIGHT488.7200000000002g/mol
QED_SCORE0.5702033933117221-
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
T20 T20 dockmulti_91311c650f2e_T20 8
native pose available
 4.533927374050528 -14.1534 7 0.88 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 24
native pose available
 5.287013231787388 -21.0501 8 0.67 - Best pose
T20 — T20 8 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
1120 4.533927374050528 -0.365031 -14.1534 2 11 7 0.88 0.00 0.00 0.00 - no geometry warning; 16 clashes; 2 protein contact clashes; high strain Δ 27.5 Open pose
1117 4.598924355063307 -0.433455 -16.7927 3 12 8 1.00 0.00 0.00 0.00 - no geometry warning; 14 clashes; 3 protein contact clashes; high strain Δ 27.4 Open pose
1115 6.423838125850333 -0.430468 -15.5584 2 12 6 0.75 0.00 0.00 0.00 - no geometry warning; 16 clashes; 6 protein contact clashes; high strain Δ 37.3 Open pose
1114 55.65629147245562 -0.436374 -14.5976 2 10 7 0.88 0.00 0.00 0.00 - no geometry warning; 19 clashes; 7 protein contact clashes Open pose
1118 55.637910002248674 -0.531787 -23.7955 3 10 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1119 56.03679352380499 -0.461296 -17.5327 3 13 8 1.00 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1113 56.29048291311262 -0.417396 -14.8351 1 10 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1116 57.24301379751455 -0.374897 -13.1813 2 11 8 1.00 0.50 1.00 1.00 - yes excluded; geometry warning; 16 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
1839 5.287013231787388 -0.499404 -21.0501 1 13 8 0.67 - - - - no geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 27.1 Open pose
1837 5.714632308768829 -0.567149 -23.8671 1 17 11 0.92 - - - - no geometry warning; 16 clashes; 6 protein contact clashes; high strain Δ 29.7 Open pose
1834 5.832016258383849 -0.522898 -17.9385 2 16 10 0.83 - - - - no geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 22.9 Open pose
1845 6.487890085885 -0.57899 -19.1347 3 14 10 0.83 - - - - no geometry warning; 15 clashes; 6 protein contact clashes; high strain Δ 43.2 Open pose
1842 6.791890062440684 -0.45275 -15.5769 1 17 7 0.58 - - - - no geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 34.7 Open pose
1826 6.881559340704974 -0.490087 -18.4339 1 15 10 0.83 - - - - no geometry warning; 15 clashes; 9 protein contact clashes; high strain Δ 34.4 Open pose
1844 7.202815705959827 -0.517417 -18.6807 1 13 8 0.67 - - - - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 46.4 Open pose
1830 7.218903929882235 -0.584457 -21.0677 2 16 10 0.83 - - - - no geometry warning; 17 clashes; 9 protein contact clashes; high strain Δ 35.9 Open pose
1829 7.5346114424404576 -0.530946 -19.8618 2 13 8 0.67 - - - - no geometry warning; 16 clashes; 11 protein contact clashes; high strain Δ 33.3 Open pose
1832 55.56283746658303 -0.555435 -20.6738 1 14 8 0.67 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1847 55.711803813277974 -0.544667 -21.6311 3 14 9 0.75 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
1827 55.86763444872228 -0.67019 -23.0192 4 15 8 0.67 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1824 55.91482549885282 -0.617029 -25.0034 3 18 9 0.75 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
1825 56.019722479833256 -0.656955 -23.9044 3 16 8 0.67 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1831 56.08936031029316 -0.512524 -18.5597 2 14 9 0.75 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1841 56.331399659893606 -0.666442 -23.4491 3 15 8 0.67 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1840 57.19744882224905 -0.542624 -20.9257 1 14 9 0.75 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1835 57.60052171320641 -0.544114 -18.9349 3 15 8 0.67 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1838 58.15374976944824 -0.625589 -22.5042 2 19 11 0.92 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1846 58.185668524925816 -0.569188 -19.6074 2 15 9 0.75 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
1843 58.333086998484234 -0.579517 -18.5689 3 14 8 0.67 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
1836 59.11714015087453 -0.610921 -22.6192 3 15 9 0.75 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
1828 59.52155553409917 -0.533646 -22.0559 3 14 7 0.58 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
1833 59.86356808638347 -0.584639 -18.2242 2 17 9 0.75 - - - - yes excluded; geometry warning; 17 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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