FAIRMol

Z56779856

ID 1921

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (20)
2D structure

SMILES: N#CC/C(O)=N/N=C/c1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1

Formula: C25H21N5O | MW: 407.47700000000015

LogP: 5.246380000000005 | TPSA: 84.33999999999999

HBA/HBD: 5/1 | RotB: 6

InChIKey: ZQIITAJPTKTJID-JZZXMACJSA-N

Recognized patterns

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

Bio motif

H-bond acceptor N ×5 H-bond donor Gatekeeper aromatic ×3 Metal chelator

Functional group

Nitrile Imine ×3

Ring system

Benzene ×3
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.647726-
DOCK_BASE_INTER_RANK-0.715355-
DOCK_BASE_INTER_RANK-0.407708-
DOCK_BASE_INTER_RANK-0.881409-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
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_COUNT9.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT8.000000-
DOCK_CONTACT_COUNT23.000000-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID17-
DOCK_FINAL_RANK5.059791-
DOCK_FINAL_RANK4.830074-
DOCK_FINAL_RANK3.232318-
DOCK_FINAL_RANK3.427276-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA771-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN1151-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:GLU821-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY661-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER761-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP811-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR691-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:PRO931-
DOCK_IFP::B:SER861-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
DOCK_IFP::C:ALA3631-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:ILE4381-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER141-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL3621-
DOCK_IFP::C:VAL551-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.621487-
DOCK_MAX_CLASH_OVERLAP0.681558-
DOCK_MAX_CLASH_OVERLAP0.621512-
DOCK_MAX_CLASH_OVERLAP0.621569-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK4.117089-
DOCK_PRE_RANK4.270172-
DOCK_PRE_RANK3.007862-
DOCK_PRE_RANK3.224746-
DOCK_PRIMARY_POSE_ID17641-
DOCK_PRIMARY_POSE_ID38461-
DOCK_PRIMARY_POSE_ID44612-
DOCK_PRIMARY_POSE_ID46801-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_REPORT_IDdockmulti_91311c650f2e_T19-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG97;B:ASP52;B:ILE45;B:LEU94;B:LYS95;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:PRO93;B:SER86;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA77;A:ALA90;A:ARG74;A:GLU82;A:GLY66;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO212;A:PRO213;A:SER76;A:TRP81;A:TYR210;A:TYR69;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ASN115;A:ASP116;A:GLY112;A:ILE106;A:MET113;A:SER109;A:TRP21;A:TYR110-
DOCK_RESIDUE_CONTACTSC:ALA363;C:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLY56;C:ILE199;C:ILE438;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER14;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL362;C:VAL55-
DOCK_SCAFFOLDc1ccc(C2=NN(c3ccccc3)C(c3ccccc3)C2)cc1-
DOCK_SCAFFOLDc1ccc(C2=NN(c3ccccc3)C(c3ccccc3)C2)cc1-
DOCK_SCAFFOLDc1ccc(C2=NN(c3ccccc3)C(c3ccccc3)C2)cc1-
DOCK_SCAFFOLDc1ccc(C2=NN(c3ccccc3)C(c3ccccc3)C2)cc1-
DOCK_SCORE-16.204600-
DOCK_SCORE-18.696400-
DOCK_SCORE-11.104400-
DOCK_SCORE-26.559700-
DOCK_SCORE_INTER-20.079500-
DOCK_SCORE_INTER-22.176000-
DOCK_SCORE_INTER-12.639000-
DOCK_SCORE_INTER-27.323700-
DOCK_SCORE_INTER_KCAL-4.795908-
DOCK_SCORE_INTER_KCAL-5.296649-
DOCK_SCORE_INTER_KCAL-3.018775-
DOCK_SCORE_INTER_KCAL-6.526156-
DOCK_SCORE_INTER_NORM-0.647726-
DOCK_SCORE_INTER_NORM-0.715355-
DOCK_SCORE_INTER_NORM-0.407708-
DOCK_SCORE_INTER_NORM-0.881409-
DOCK_SCORE_INTRA3.874910-
DOCK_SCORE_INTRA3.479640-
DOCK_SCORE_INTRA1.534520-
DOCK_SCORE_INTRA0.763958-
DOCK_SCORE_INTRA_KCAL0.925507-
DOCK_SCORE_INTRA_KCAL0.831098-
DOCK_SCORE_INTRA_KCAL0.366514-
DOCK_SCORE_INTRA_KCAL0.182468-
DOCK_SCORE_INTRA_NORM0.124997-
DOCK_SCORE_INTRA_NORM0.112247-
DOCK_SCORE_INTRA_NORM0.049501-
DOCK_SCORE_INTRA_NORM0.024644-
DOCK_SCORE_KCAL-3.870404-
DOCK_SCORE_KCAL-4.465560-
DOCK_SCORE_KCAL-2.652242-
DOCK_SCORE_KCAL-6.343678-
DOCK_SCORE_NORM-0.522729-
DOCK_SCORE_NORM-0.603109-
DOCK_SCORE_NORM-0.358208-
DOCK_SCORE_NORM-0.856765-
DOCK_SCORE_RESTR0.000000-
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_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
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_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
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_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FILEresults_T19_top1000.sdf-
DOCK_SOURCE_FORMULAC25H21N5O-
DOCK_SOURCE_FORMULAC25H21N5O-
DOCK_SOURCE_FORMULAC25H21N5O-
DOCK_SOURCE_FORMULAC25H21N5O-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP5.246380-
DOCK_SOURCE_LOGP4.406080-
DOCK_SOURCE_LOGP4.406080-
DOCK_SOURCE_LOGP4.406080-
DOCK_SOURCE_MW407.477000-
DOCK_SOURCE_MW407.477000-
DOCK_SOURCE_MW407.477000-
DOCK_SOURCE_MW407.477000-
DOCK_SOURCE_NAMEZ56779856-
DOCK_SOURCE_NAMEZ56779856-
DOCK_SOURCE_NAMEZ56779856-
DOCK_SOURCE_NAMEZ56779856-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA84.340000-
DOCK_SOURCE_TPSA80.850000-
DOCK_SOURCE_TPSA80.850000-
DOCK_SOURCE_TPSA80.850000-
DOCK_STRAIN_DELTA27.711699-
DOCK_STRAIN_DELTA21.331690-
DOCK_STRAIN_DELTA15.740943-
DOCK_STRAIN_DELTA15.375505-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT09-
DOCK_TARGETT16-
DOCK_TARGETT18-
DOCK_TARGETT19-
EXACT_MASS407.174610292Da
FORMULAC25H21N5O-
HBA5-
HBD1-
LOGP5.246380000000005-
MOL_WEIGHT407.47700000000015g/mol
QED_SCORE0.34416276680581365-
ROTATABLE_BONDS6-
TPSA84.33999999999999A^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 4
native pose available
 3.2323181453833665 -11.1044 7 0.54 - Best pose
T19 T19 dockmulti_91311c650f2e_T19 4
native pose available
 3.4272759005975355 -26.5597 7 0.26 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 8
native pose available
 4.830073732064357 -18.6964 10 0.83 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 4
native pose available
 5.059791229766155 -16.2046 16 0.76 - Best pose
T18 — T18 4 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
2525 3.2323181453833665 -0.407708 -11.1044 1 8 7 0.54 - - - - no geometry warning; 9 clashes; 4 protein contact clashes; moderate strain Δ 15.7 Open pose
2527 4.78105515701245 -0.514876 -15.7518 3 8 8 0.62 - - - - no geometry warning; 11 clashes; 9 protein contact clashes; moderate strain Δ 13.6 Open pose
2526 6.173744283321332 -0.62766 -16.2264 4 12 10 0.77 - - - - no geometry warning; 12 clashes; 11 protein contact clashes; high strain Δ 26.8 Open pose
2528 55.140756445025296 -0.694595 -21.1592 2 15 12 0.92 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
T19 — T19 4 poses · report dockmulti_91311c650f2e_T19
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
2068 3.4272759005975355 -0.881409 -26.5597 2 23 7 0.26 0.08 0.20 0.25 - no geometry warning; 11 clashes; 6 protein contact clashes; moderate strain Δ 15.4 Open pose
2069 3.975115564468763 -0.904461 -28.9746 2 20 7 0.26 0.08 0.20 0.25 - no geometry warning; 12 clashes; 6 protein contact clashes; moderate strain Δ 18.8 Open pose
2071 5.435512358934454 -0.911481 -29.065 1 19 7 0.26 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 26.8 Open pose
2070 56.194526098943975 -0.996895 -28.4095 2 24 8 0.30 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 2 protein clashes Open pose
T16 — T16 8 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
3820 4.830073732064357 -0.715355 -18.6964 4 19 10 0.83 - - - - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 21.3 Open pose
3821 4.878337551869514 -0.587429 -19.2534 1 14 9 0.75 - - - - no geometry warning; 12 clashes; 8 protein contact clashes; moderate strain Δ 19.6 Open pose
3817 5.326228959716296 -0.568983 -19.6603 2 16 10 0.83 - - - - no geometry warning; 12 clashes; 8 protein contact clashes; high strain Δ 24.4 Open pose
3816 7.2028221070996254 -0.725398 -21.0891 1 18 10 0.83 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 26.2 Open pose
3823 7.239339542970511 -0.691132 -20.5952 5 15 7 0.58 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 24.4 Open pose
3819 8.521664960425884 -0.756201 -23.113 5 14 7 0.58 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 34.0 Open pose
3818 59.52363047460141 -0.690843 -18.1877 3 14 8 0.67 - - - - yes excluded; geometry warning; 11 clashes; 3 protein clashes Open pose
3822 59.75450065145478 -0.691655 -15.7707 2 14 9 0.75 - - - - yes excluded; geometry warning; 10 clashes; 3 protein clashes Open pose
T09 — T09 4 poses · report dockmulti_91311c650f2e_T09
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
2444 5.059791229766155 -0.647726 -16.2046 3 18 16 0.76 0.00 0.00 0.00 - no geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 27.7 Open pose
2445 6.594747112386139 -0.755976 -18.2404 2 17 17 0.81 0.29 0.17 0.17 - no geometry warning; 13 clashes; 9 protein contact clashes; high strain Δ 41.2 Open pose
2447 7.301905268330628 -0.607681 -20.2756 3 15 12 0.57 0.14 0.17 0.17 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 33.0 Open pose
2446 56.87148233333507 -0.667243 -16.4627 3 18 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 10 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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