FAIRMol

OSA_Lib_21

ID 566

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (40)
2D structure

SMILES: CN1CC[NH+](CCC(=O)N[C@H]2C[C@@]3([NH+]4CCCC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1

Formula: C32H46N4O+2 | MW: 502.74700000000024

LogP: 1.4904000000000048 | TPSA: 41.22

HBA/HBD: 2/3 | RotB: 7

InChIKey: ZHRHVAJQVGRZMO-PTPGRJQPSA-P

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Cyclohexane 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-0.564526-
DOCK_BASE_INTER_RANK-0.460593-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK4.470784-
DOCK_FINAL_RANK3.654049-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO501-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.721112-
DOCK_MAX_CLASH_OVERLAP0.721062-
DOCK_POSE_COUNT24-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK2.782801-
DOCK_PRE_RANK2.473446-
DOCK_PRIMARY_POSE_ID4075-
DOCK_PRIMARY_POSE_ID42735-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ARG48;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO50;A:PRO88;A:SER44;A:SER86;A:THR54;A:THR83;A:TRP47;A:VAL156;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ASP116;A:GLU18;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:TRP21;A:TYR110-
DOCK_SCAFFOLDO=C(CC[NH+]1CCNCC1)NC1CC2([NH+]3CCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCAFFOLDO=C(CC[NH+]1CCNCC1)NC1CC2([NH+]3CCCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-18.871000-
DOCK_SCORE-18.711100-
DOCK_SCORE_INTER-20.887500-
DOCK_SCORE_INTER-17.041900-
DOCK_SCORE_INTER_KCAL-4.988896-
DOCK_SCORE_INTER_KCAL-4.070390-
DOCK_SCORE_INTER_NORM-0.564526-
DOCK_SCORE_INTER_NORM-0.460593-
DOCK_SCORE_INTRA2.016510-
DOCK_SCORE_INTRA-1.669170-
DOCK_SCORE_INTRA_KCAL0.481635-
DOCK_SCORE_INTRA_KCAL-0.398675-
DOCK_SCORE_INTRA_NORM0.054500-
DOCK_SCORE_INTRA_NORM-0.045113-
DOCK_SCORE_KCAL-4.507263-
DOCK_SCORE_KCAL-4.469071-
DOCK_SCORE_NORM-0.510026-
DOCK_SCORE_NORM-0.505705-
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_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_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_21-
DOCK_SOURCE_NAMEOSA_Lib_21-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA41.220000-
DOCK_SOURCE_TPSA41.220000-
DOCK_STRAIN_DELTA40.133048-
DOCK_STRAIN_DELTA31.676712-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT18-
EXACT_MASS502.36606493218Da
FORMULAC32H46N4O+2-
HBA2-
HBD3-
LOGP1.4904000000000048-
MOL_WEIGHT502.74700000000024g/mol
QED_SCORE0.5371877156674568-
ROTATABLE_BONDS7-
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
T18 T18 dockmulti_91311c650f2e_T18 16
native pose available
 3.654048777040276 -18.7111 8 0.62 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 24
native pose available
 4.470783622620282 -18.871 13 0.65 - Best pose
T18 — T18 16 poses · report dockmulti_91311c650f2e_T18
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
648 3.654048777040276 -0.460593 -18.7111 1 10 8 0.62 - - - - no geometry warning; 12 clashes; 1 protein contact clash; high strain Δ 31.7 Open pose
650 4.276327406338073 -0.473844 -18.113 1 10 8 0.62 - - - - no geometry warning; 15 clashes; 1 protein contact clash; high strain Δ 32.4 Open pose
652 4.988962342108749 -0.456595 -16.3848 2 11 9 0.69 - - - - no geometry warning; 13 clashes; 3 protein contact clashes; high strain Δ 38.3 Open pose
640 5.204641784337701 -0.412403 -11.0914 2 10 9 0.69 - - - - no geometry warning; 15 clashes; 4 protein contact clashes; high strain Δ 32.4 Open pose
642 5.913373748990659 -0.396204 -14.8692 2 9 8 0.62 - - - - no geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 47.0 Open pose
644 6.607181796605833 -0.404749 -12.5783 1 10 7 0.54 - - - - no geometry warning; 14 clashes; 3 protein contact clashes; high strain Δ 61.2 Open pose
654 53.67795360127522 -0.45806 -13.4492 2 9 7 0.54 - - - - no geometry warning; 16 clashes; 2 protein contact clashes Open pose
647 54.42781281342558 -0.407712 -12.8784 1 11 9 0.69 - - - - no geometry warning; 17 clashes; 4 protein contact clashes Open pose
655 54.557847021330616 -0.380001 -12.5835 1 11 9 0.69 - - - - no geometry warning; 17 clashes; 4 protein contact clashes Open pose
646 55.35347237282498 -0.382487 -14.0081 1 9 7 0.54 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
645 55.40229001611615 -0.534679 -18.8382 3 14 9 0.69 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
643 55.699087167352815 -0.463505 -17.4386 3 13 9 0.69 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
653 55.83419170326622 -0.376397 -13.1292 4 10 10 0.77 - - - - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
641 56.42794222808606 -0.471519 -14.9788 3 11 8 0.62 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
649 56.67979554622855 -0.467635 -17.6656 3 12 8 0.62 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
651 59.161335702096714 -0.563468 -19.4954 2 16 11 0.85 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
T03 — T03 24 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
757 4.470783622620282 -0.564526 -18.871 2 18 13 0.65 0.00 0.00 0.00 - no geometry warning; 13 clashes; 2 protein contact clashes; high strain Δ 40.1 Open pose
749 5.007481566539756 -0.568231 -18.2276 0 18 13 0.65 0.00 0.00 0.00 - no geometry warning; 15 clashes; 3 protein contact clashes; high strain Δ 36.4 Open pose
759 5.1902556663508 -0.617813 -21.2356 1 19 14 0.70 0.14 0.20 0.20 - no geometry warning; 15 clashes; 4 protein contact clashes; high strain Δ 33.0 Open pose
751 5.232239438700562 -0.606627 -19.6771 0 18 13 0.65 0.00 0.00 0.00 - no geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 34.1 Open pose
771 5.28324080082365 -0.573935 -18.3575 0 14 10 0.50 0.00 0.00 0.00 - no geometry warning; 15 clashes; 5 protein contact clashes; high strain Δ 29.7 Open pose
758 6.310439773447799 -0.56831 -19.2357 1 16 14 0.70 0.00 0.00 0.00 - no geometry warning; 15 clashes; 6 protein contact clashes; high strain Δ 40.6 Open pose
768 7.0583281576802 -0.634418 -22.0687 1 17 15 0.75 0.00 0.00 0.00 - no geometry warning; 16 clashes; 10 protein contact clashes; high strain Δ 34.0 Open pose
772 7.154793813516009 -0.551023 -15.4795 0 13 9 0.45 0.00 0.00 0.00 - no geometry warning; 16 clashes; 10 protein contact clashes; high strain Δ 33.7 Open pose
753 7.641119035703079 -0.580197 -22.5272 1 17 13 0.65 0.00 0.00 0.00 - no geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 60.3 Open pose
752 56.11766390368315 -0.689924 -24.4634 1 19 16 0.80 0.00 0.00 0.00 - no geometry warning; 13 clashes; 13 protein contact clashes Open pose
763 56.14896048770573 -0.670928 -24.0801 1 15 11 0.55 0.00 0.00 0.00 - no geometry warning; 15 clashes; 12 protein contact clashes Open pose
750 56.261934033309416 -0.608479 -18.4468 0 21 16 0.80 0.00 0.00 0.00 - no geometry warning; 18 clashes; 10 protein contact clashes Open pose
760 56.33449369464164 -0.660562 -22.1644 1 17 15 0.75 0.00 0.00 0.00 - no geometry warning; 16 clashes; 12 protein contact clashes Open pose
761 55.51051473398724 -0.650436 -19.1027 0 17 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
765 55.75691810755007 -0.61185 -21.5002 1 18 15 0.75 0.14 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
764 56.331713135523 -0.578755 -17.3039 0 14 11 0.55 0.00 0.00 0.00 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
769 56.39287016389826 -0.580772 -22.3616 1 15 11 0.55 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
770 56.6372303362315 -0.686759 -20.6889 0 21 17 0.85 0.00 0.00 0.00 - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
767 56.74191448450843 -0.700959 -18.0036 2 20 17 0.85 0.29 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
762 56.809215515860934 -0.697034 -22.7082 1 19 16 0.80 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
755 57.40935423509804 -0.697033 -22.5037 2 19 16 0.80 0.29 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
766 57.48102088371495 -0.620407 -21.2466 1 17 13 0.65 0.14 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
756 57.52316110628624 -0.635409 -19.8797 2 17 17 0.85 0.14 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
754 58.23659201973931 -0.672207 -19.8644 0 20 17 0.85 0.00 0.00 0.00 - yes excluded; geometry warning; 19 clashes; 1 protein clash 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

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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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