Found 81 hits of kd for UniProtKB: P00734 Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kcal/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Prothrombin
(Homo sapiens (Human)) | BDBM50481926
(CHEMBL1077162)Show SMILES CC1=CN([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@]34CO[C@H]([C@@H]3O)[C@@H](O4)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@H]7C[C@@H](O[C@@H]7COP(O)(=O)O[C@H]7C[C@@H](O[C@@H]7COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@@H]8[C@@H](COP(O)(=O)O[C@@H]9[C@@H](COP(O)(=O)O[C@@H]%10[C@@H](COP(O)(=O)O[C@@H]%11[C@@H](COP(O)(=O)O[C@@H]%12[C@@H](COP(O)(=O)O[C@@H]%13[C@@H](COP(O)(=O)O[C@@H]%14[C@@H](COP(O)(=O)O[C@H]%15C[C@@H](O[C@@H]%15COP(O)(=O)O[C@@H]%15[C@@H](COP(O)(=O)O[C@@H]%16[C@@H](COP(O)(=O)O[C@H]%17C[C@@H](O[C@@H]%17COP(O)(=O)O[C@@H]%17[C@@H](COP(O)(=O)O[C@@H]%18[C@@H](COP(O)(=O)O[C@@H]%19[C@@H](COP(O)(=O)O[C@H]%20C[C@@H](O[C@@H]%20COP(O)(=O)O[C@@H]%20[C@@H](COP(O)(=O)O[C@@H]%21[C@@H](COc%22ccc%23c(Oc%24cc(O)ccc%24C%23%23OC(=O)c%24ccccc%23%24)c%22)O[C@H]([C@@H]%21O)n%21cnc%22c(N)ncnc%21%22)O[C@H]([C@@H]%20O)n%20cnc%21c%20nc(N)[nH]c%21=O)n%20cc(C)c(=O)[nH]c%20=O)O[C@H]([C@@H]%19O)n%19ccc(N)nc%19=O)O[C@H]([C@@H]%18O)n%18ccc(N)nc%18=O)O[C@H]([C@@H]%17O)n%17cnc%18c%17nc(N)[nH]c%18=O)n%17cc(C)c(=O)[nH]c%17=O)O[C@H]([C@@H]%16O)n%16cnc%17c%16nc(N)[nH]c%17=O)O[C@H]([C@@H]%15O)n%15cnc%16c%15nc(N)[nH]c%16=O)n%15cc(C)c(=O)[nH]c%15=O)O[C@H]([C@@H]%14O)n%14cnc%15c(N)ncnc%14%15)O[C@H]([C@@H]%13O)n%13cnc%14c%13nc(N)[nH]c%14=O)O[C@H]([C@@H]%12O)n%12cnc%13c%12nc(N)[nH]c%13=O)O[C@H]([C@@H]%11O)n%11cnc%12c%11nc(N)[nH]c%12=O)O[C@H]([C@@H]%10O)n%10ccc(N)nc%10=O)O[C@H]([C@@H]9O)n9cnc%10c(N)ncnc9%10)O[C@H]([C@@H]8O)n8cnc9c8nc(N)[nH]c9=O)O[C@H]([C@@H]7O)n7cnc8c7nc(N)[nH]c8=O)n7cc(C)c(=O)[nH]c7=O)n7cc(C)c(=O)[nH]c7=O)O[C@H]([C@@H]6O)n6cnc7c6nc(N)[nH]c7=O)O[C@H]([C@@H]5O)n5cnc6c5nc(N)[nH]c6=O)O[C@H]([C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)O2)C(=C)NC1=O |r,t:1| Show InChI InChI=1S/C318H381N118O208P29/c1-96-35-411(104(9)367-246(96)461)153-28-113(616-646(497,498)564-53-133-208(186(446)276(600-133)423-82-353-164-232(423)372-292(327)386-254(164)469)636-665(535,536)572-60-137-206(184(444)274(599-137)421-80-351-162-226(325)343-76-347-230(162)421)634-661(527,528)568-56-129-202(179(439)269(594-129)408-23-19-150(320)369-307(408)485)624-651(507,508)561-50-126-119(34-159(591-126)417-41-102(7)252(467)405-315(417)493)622-673(551,552)583-73-317-72-554-222(223(317)460)290(614-317)418-42-103(8)253(468)406-316(418)494)120(585-153)45-556-652(509,510)628-212-140(605-280(190(212)450)427-86-357-168-236(427)376-296(331)390-258(168)473)64-577-668(541,542)641-220-147(612-288(198(220)458)435-94-365-176-244(435)384-304(339)398-266(176)481)70-582-672(549,550)643-219-146(611-287(197(219)457)434-93-364-175-243(434)383-303(338)397-265(175)480)68-579-667(539,540)638-209-134(601-277(187(209)447)424-83-354-165-233(424)373-293(328)387-255(165)470)54-565-649(503,504)618-114-29-154(412-36-97(2)247(462)400-310(412)488)586-121(114)44-555-645(495,496)617-115-30-155(413-37-98(3)248(463)401-311(413)489)587-122(115)46-557-653(511,512)631-215-142(607-283(193(215)453)430-89-360-171-239(430)379-299(334)393-261(171)476)65-578-669(543,544)640-218-144(609-286(196(218)456)433-92-363-174-242(433)382-302(337)396-264(174)479)67-575-664(533,534)635-207-136(598-275(185(207)445)422-81-352-163-227(326)344-77-348-231(163)422)59-571-659(523,524)626-204-131(596-271(181(204)441)410-25-21-152(322)371-309(410)487)58-569-662(529,530)639-216-145(610-284(194(216)454)431-90-361-172-240(431)380-300(335)394-262(172)477)69-580-670(545,546)644-221-148(613-289(199(221)459)436-95-366-177-245(436)385-305(340)399-267(177)482)71-581-671(547,548)642-217-143(608-285(195(217)455)432-91-362-173-241(432)381-301(336)395-263(173)478)66-574-663(531,532)633-205-132(597-273(183(205)443)420-79-350-161-225(324)342-75-346-229(161)420)52-563-648(501,502)620-117-32-157(415-39-100(5)250(465)403-313(415)491)589-124(117)48-559-656(517,518)632-214-141(606-282(192(214)452)429-88-359-170-238(429)378-298(333)392-260(170)475)63-576-666(537,538)637-210-135(602-278(188(210)448)425-84-355-166-234(425)374-294(329)388-256(166)471)55-566-650(505,506)621-118-33-158(416-40-101(6)251(466)404-314(416)492)590-125(118)49-560-655(515,516)630-213-139(604-281(191(213)451)428-87-358-169-237(428)377-297(332)391-259(169)474)62-573-660(525,526)627-203-130(595-270(180(203)440)409-24-20-151(321)370-308(409)486)57-567-658(521,522)625-201-128(593-268(178(201)438)407-22-18-149(319)368-306(407)484)51-562-647(499,500)619-116-31-156(414-38-99(4)249(464)402-312(414)490)588-123(116)47-558-654(513,514)629-211-138(603-279(189(211)449)426-85-356-167-235(426)375-295(330)389-257(167)472)61-570-657(519,520)623-200-127(592-272(182(200)442)419-78-349-160-224(323)341-74-345-228(160)419)43-553-106-15-17-110-112(27-106)584-111-26-105(437)14-16-109(111)318(110)108-13-11-10-12-107(108)291(483)615-318/h10-27,35-42,74-95,113-148,153-159,178-223,268-290,437-460H,9,28-34,43-73H2,1-8H3,(H,367,461)(H,495,496)(H,497,498)(H,499,500)(H,501,502)(H,503,504)(H,505,506)(H,507,508)(H,509,510)(H,511,512)(H,513,514)(H,515,516)(H,517,518)(H,519,520)(H,521,522)(H,523,524)(H,525,526)(H,527,528)(H,529,530)(H,531,532)(H,533,534)(H,535,536)(H,537,538)(H,539,540)(H,541,542)(H,543,544)(H,545,546)(H,547,548)(H,549,550)(H,551,552)(H2,319,368,484)(H2,320,369,485)(H2,321,370,486)(H2,322,371,487)(H2,323,341,345)(H2,324,342,346)(H2,325,343,347)(H2,326,344,348)(H,400,462,488)(H,401,463,489)(H,402,464,490)(H,403,465,491)(H,404,466,492)(H,405,467,493)(H,406,468,494)(H3,327,372,386,469)(H3,328,373,387,470)(H3,329,374,388,471)(H3,330,375,389,472)(H3,331,376,390,473)(H3,332,377,391,474)(H3,333,378,392,475)(H3,334,379,393,476)(H3,335,380,394,477)(H3,336,381,395,478)(H3,337,382,396,479)(H3,338,383,397,480)(H3,339,384,398,481)(H3,340,385,399,482)/t113-,114-,115-,116-,117-,118-,119-,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,153+,154+,155+,156+,157+,158+,159+,178+,179+,180+,181+,182+,183+,184+,185+,186+,187+,188+,189+,190+,191+,192+,193+,194+,195+,196+,197+,198+,199+,200+,201+,202+,203+,204+,205+,206+,207+,208+,209+,210+,211+,212+,213+,214+,215+,216+,217+,218+,219+,220+,221+,222+,223-,268+,269+,270+,271+,272+,273+,274+,275+,276+,277+,278+,279+,280+,281+,282+,283+,284+,285+,286+,287+,288+,289+,290+,317+,318?/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| UniChem
| Article
PubMed
| n/a | n/a | n/a | 0.180 | n/a | n/a | n/a | n/a | n/a |
Gunma University
Curated by ChEMBL
| Assay Description
Binding affinity to human thrombin after 30 mins by non-equilibrium capillary electrophoresis |
Bioorg Med Chem Lett 20: 1626-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.028
BindingDB Entry DOI: 10.7270/Q2NV9N3R |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50481924
(CHEMBL1077164)Show SMILES CC1=CN([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@]34CNO[C@H]([C@@H]3O)[C@@H](O4)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@H]7C[C@@H](O[C@@H]7COP(O)(=O)O[C@H]7C[C@@H](O[C@@H]7COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@@H]8[C@@H](COP(O)(=O)O[C@@H]9[C@@H](COP(O)(=O)O[C@@H]%10[C@@H](COP(O)(=O)O[C@@H]%11[C@@H](COP(O)(=O)O[C@@H]%12[C@@H](COP(O)(=O)O[C@@H]%13[C@@H](COP(O)(=O)O[C@@H]%14[C@@H](COP(O)(=O)O[C@H]%15C[C@@H](O[C@@H]%15COP(O)(=O)O[C@@H]%15[C@@H](COP(O)(=O)O[C@@H]%16[C@@H](COP(O)(=O)O[C@H]%17C[C@@H](O[C@@H]%17COP(O)(=O)O[C@@H]%17[C@@H](COP(O)(=O)O[C@@H]%18[C@@H](COP(O)(=O)O[C@@H]%19[C@@H](COP(O)(=O)O[C@H]%20C[C@@H](O[C@@H]%20COP(O)(=O)O[C@@H]%20[C@@H](COP(O)(=O)O[C@@H]%21[C@@H](COc%22ccc%23c(Oc%24cc(O)ccc%24C%23%23OC(=O)c%24ccccc%23%24)c%22)O[C@H]([C@@H]%21O)n%21cnc%22c(N)ncnc%21%22)O[C@H]([C@@H]%20O)n%20cnc%21c%20nc(N)[nH]c%21=O)n%20cc(C)c(=O)[nH]c%20=O)O[C@H]([C@@H]%19O)n%19ccc(N)nc%19=O)O[C@H]([C@@H]%18O)n%18ccc(N)nc%18=O)O[C@H]([C@@H]%17O)n%17cnc%18c%17nc(N)[nH]c%18=O)n%17cc(C)c(=O)[nH]c%17=O)O[C@H]([C@@H]%16O)n%16cnc%17c%16nc(N)[nH]c%17=O)O[C@H]([C@@H]%15O)n%15cnc%16c%15nc(N)[nH]c%16=O)n%15cc(C)c(=O)[nH]c%15=O)O[C@H]([C@@H]%14O)n%14cnc%15c(N)ncnc%14%15)O[C@H]([C@@H]%13O)n%13cnc%14c%13nc(N)[nH]c%14=O)O[C@H]([C@@H]%12O)n%12cnc%13c%12nc(N)[nH]c%13=O)O[C@H]([C@@H]%11O)n%11cnc%12c%11nc(N)[nH]c%12=O)O[C@H]([C@@H]%10O)n%10ccc(N)nc%10=O)O[C@H]([C@@H]9O)n9cnc%10c(N)ncnc9%10)O[C@H]([C@@H]8O)n8cnc9c8nc(N)[nH]c9=O)O[C@H]([C@@H]7O)n7cnc8c7nc(N)[nH]c8=O)n7cc(C)c(=O)[nH]c7=O)n7cc(C)c(=O)[nH]c7=O)O[C@H]([C@@H]6O)n6cnc7c6nc(N)[nH]c7=O)O[C@H]([C@@H]5O)n5cnc6c5nc(N)[nH]c6=O)O[C@H]([C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)O2)C(=C)NC1=O |r,t:1| Show InChI InChI=1S/C318H382N119O208P29/c1-96-35-412(104(9)368-246(96)462)153-28-113(617-647(498,499)564-53-133-208(186(447)276(600-133)424-82-353-164-232(424)373-292(327)387-254(164)470)637-666(536,537)572-60-137-206(184(445)274(599-137)422-80-351-162-226(325)343-76-347-230(162)422)635-662(528,529)568-56-129-202(179(440)269(594-129)409-23-19-150(320)370-307(409)486)625-652(508,509)561-50-126-119(34-159(591-126)418-41-102(7)252(468)406-315(418)494)623-674(552,553)583-73-317-72-367-616-222(223(317)461)290(614-317)419-42-103(8)253(469)407-316(419)495)120(585-153)45-556-653(510,511)629-212-140(605-280(190(212)451)428-86-357-168-236(428)377-296(331)391-258(168)474)64-577-669(542,543)642-220-147(612-288(198(220)459)436-94-365-176-244(436)385-304(339)399-266(176)482)70-582-673(550,551)644-219-146(611-287(197(219)458)435-93-364-175-243(435)384-303(338)398-265(175)481)68-579-668(540,541)639-209-134(601-277(187(209)448)425-83-354-165-233(425)374-293(328)388-255(165)471)54-565-650(504,505)619-114-29-154(413-36-97(2)247(463)401-310(413)489)586-121(114)44-555-646(496,497)618-115-30-155(414-37-98(3)248(464)402-311(414)490)587-122(115)46-557-654(512,513)632-215-142(607-283(193(215)454)431-89-360-171-239(431)380-299(334)394-261(171)477)65-578-670(544,545)641-218-144(609-286(196(218)457)434-92-363-174-242(434)383-302(337)397-264(174)480)67-575-665(534,535)636-207-136(598-275(185(207)446)423-81-352-163-227(326)344-77-348-231(163)423)59-571-660(524,525)627-204-131(596-271(181(204)442)411-25-21-152(322)372-309(411)488)58-569-663(530,531)640-216-145(610-284(194(216)455)432-90-361-172-240(432)381-300(335)395-262(172)478)69-580-671(546,547)645-221-148(613-289(199(221)460)437-95-366-177-245(437)386-305(340)400-267(177)483)71-581-672(548,549)643-217-143(608-285(195(217)456)433-91-362-173-241(433)382-301(336)396-263(173)479)66-574-664(532,533)634-205-132(597-273(183(205)444)421-79-350-161-225(324)342-75-346-229(161)421)52-563-649(502,503)621-117-32-157(416-39-100(5)250(466)404-313(416)492)589-124(117)48-559-657(518,519)633-214-141(606-282(192(214)453)430-88-359-170-238(430)379-298(333)393-260(170)476)63-576-667(538,539)638-210-135(602-278(188(210)449)426-84-355-166-234(426)375-294(329)389-256(166)472)55-566-651(506,507)622-118-33-158(417-40-101(6)251(467)405-314(417)493)590-125(118)49-560-656(516,517)631-213-139(604-281(191(213)452)429-87-358-169-237(429)378-297(332)392-259(169)475)62-573-661(526,527)628-203-130(595-270(180(203)441)410-24-20-151(321)371-308(410)487)57-567-659(522,523)626-201-128(593-268(178(201)439)408-22-18-149(319)369-306(408)485)51-562-648(500,501)620-116-31-156(415-38-99(4)249(465)403-312(415)491)588-123(116)47-558-655(514,515)630-211-138(603-279(189(211)450)427-85-356-167-235(427)376-295(330)390-257(167)473)61-570-658(520,521)624-200-127(592-272(182(200)443)420-78-349-160-224(323)341-74-345-228(160)420)43-554-106-15-17-110-112(27-106)584-111-26-105(438)14-16-109(111)318(110)108-13-11-10-12-107(108)291(484)615-318/h10-27,35-42,74-95,113-148,153-159,178-223,268-290,367,438-461H,9,28-34,43-73H2,1-8H3,(H,368,462)(H,496,497)(H,498,499)(H,500,501)(H,502,503)(H,504,505)(H,506,507)(H,508,509)(H,510,511)(H,512,513)(H,514,515)(H,516,517)(H,518,519)(H,520,521)(H,522,523)(H,524,525)(H,526,527)(H,528,529)(H,530,531)(H,532,533)(H,534,535)(H,536,537)(H,538,539)(H,540,541)(H,542,543)(H,544,545)(H,546,547)(H,548,549)(H,550,551)(H,552,553)(H2,319,369,485)(H2,320,370,486)(H2,321,371,487)(H2,322,372,488)(H2,323,341,345)(H2,324,342,346)(H2,325,343,347)(H2,326,344,348)(H,401,463,489)(H,402,464,490)(H,403,465,491)(H,404,466,492)(H,405,467,493)(H,406,468,494)(H,407,469,495)(H3,327,373,387,470)(H3,328,374,388,471)(H3,329,375,389,472)(H3,330,376,390,473)(H3,331,377,391,474)(H3,332,378,392,475)(H3,333,379,393,476)(H3,334,380,394,477)(H3,335,381,395,478)(H3,336,382,396,479)(H3,337,383,397,480)(H3,338,384,398,481)(H3,339,385,399,482)(H3,340,386,400,483)/t113-,114-,115-,116-,117-,118-,119-,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,153+,154+,155+,156+,157+,158+,159+,178+,179+,180+,181+,182+,183+,184+,185+,186+,187+,188+,189+,190+,191+,192+,193+,194+,195+,196+,197+,198+,199+,200+,201+,202+,203+,204+,205+,206+,207+,208+,209+,210+,211+,212+,213+,214+,215+,216+,217+,218+,219+,220+,221+,222+,223-,268+,269+,270+,271+,272+,273+,274+,275+,276+,277+,278+,279+,280+,281+,282+,283+,284+,285+,286+,287+,288+,289+,290+,317+,318?/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| UniChem
| Article
PubMed
| n/a | n/a | n/a | 0.210 | n/a | n/a | n/a | n/a | n/a |
Gunma University
Curated by ChEMBL
| Assay Description
Binding affinity to human thrombin after 30 mins by non-equilibrium capillary electrophoresis |
Bioorg Med Chem Lett 20: 1626-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.028
BindingDB Entry DOI: 10.7270/Q2NV9N3R |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50481927
(CHEMBL1077161)Show SMILES CC1=CN([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@H]7C[C@@H](O[C@@H]7COP(O)(=O)O[C@H]7C[C@@H](O[C@@H]7COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@@H]8[C@@H](COP(O)(=O)O[C@@H]9[C@@H](COP(O)(=O)O[C@@H]%10[C@@H](COP(O)(=O)O[C@@H]%11[C@@H](COP(O)(=O)O[C@@H]%12[C@@H](COP(O)(=O)O[C@@H]%13[C@@H](COP(O)(=O)O[C@@H]%14[C@@H](COP(O)(=O)O[C@H]%15C[C@@H](O[C@@H]%15COP(O)(=O)O[C@@H]%15[C@@H](COP(O)(=O)O[C@@H]%16[C@@H](COP(O)(=O)O[C@H]%17C[C@@H](O[C@@H]%17COP(O)(=O)O[C@@H]%17[C@@H](COP(O)(=O)O[C@@H]%18[C@@H](COP(O)(=O)O[C@@H]%19[C@@H](COP(O)(=O)O[C@H]%20C[C@@H](O[C@@H]%20COP(O)(=O)O[C@@H]%20[C@@H](COP(O)(=O)O[C@@H]%21[C@@H](COc%22ccc%23c(Oc%24cc(O)ccc%24C%23%23OC(=O)c%24ccccc%23%24)c%22)O[C@H]([C@@H]%21O)n%21cnc%22c(N)ncnc%21%22)O[C@H]([C@@H]%20O)n%20cnc%21c%20nc(N)[nH]c%21=O)n%20cc(C)c(=O)[nH]c%20=O)O[C@H]([C@@H]%19O)n%19ccc(N)nc%19=O)O[C@H]([C@@H]%18O)n%18ccc(N)nc%18=O)O[C@H]([C@@H]%17O)n%17cnc%18c%17nc(N)[nH]c%18=O)n%17cc(C)c(=O)[nH]c%17=O)O[C@H]([C@@H]%16O)n%16cnc%17c%16nc(N)[nH]c%17=O)O[C@H]([C@@H]%15O)n%15cnc%16c%15nc(N)[nH]c%16=O)n%15cc(C)c(=O)[nH]c%15=O)O[C@H]([C@@H]%14O)n%14cnc%15c(N)ncnc%14%15)O[C@H]([C@@H]%13O)n%13cnc%14c%13nc(N)[nH]c%14=O)O[C@H]([C@@H]%12O)n%12cnc%13c%12nc(N)[nH]c%13=O)O[C@H]([C@@H]%11O)n%11cnc%12c%11nc(N)[nH]c%12=O)O[C@H]([C@@H]%10O)n%10ccc(N)nc%10=O)O[C@H]([C@@H]9O)n9cnc%10c(N)ncnc9%10)O[C@H]([C@@H]8O)n8cnc9c8nc(N)[nH]c9=O)O[C@H]([C@@H]7O)n7cnc8c7nc(N)[nH]c8=O)n7cc(C)c(=O)[nH]c7=O)n7cc(C)c(=O)[nH]c7=O)O[C@H]([C@@H]6O)n6cnc7c6nc(N)[nH]c7=O)O[C@H]([C@@H]5O)n5cnc6c5nc(N)[nH]c6=O)O[C@H]([C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)O2)C(=C)NC1=O |r,t:1| Show InChI InChI=1S/C307H368N116O200P28/c1-92-34-399(99(8)356-239(92)448)149-28-109(596-625(482,483)546-51-128-203(181(434)268(581-128)410-78-342-159-225(410)361-283(316)375-246(159)455)615-644(520,521)554-58-132-201(179(432)266(580-132)408-76-340-157-219(314)332-72-336-223(157)408)613-640(512,513)550-54-124-197(174(427)261(575-124)396-22-18-145(309)358-298(396)471)603-630(492,493)537-42-115-106(425)27-148(566-115)400-35-93(2)240(449)389-301(400)474)116(567-149)44-539-631(494,495)607-207-135(586-272(185(207)438)414-82-346-163-229(414)365-287(320)379-250(163)459)62-559-647(526,527)620-215-142(593-280(193(215)446)422-90-354-171-237(422)373-295(328)387-258(171)467)68-564-651(534,535)622-214-141(592-279(192(214)445)421-89-353-170-236(421)372-294(327)386-257(170)466)66-561-646(524,525)617-204-129(582-269(182(204)435)411-79-343-160-226(411)362-284(317)376-247(160)456)52-547-628(488,489)598-110-29-150(401-36-94(3)241(450)390-302(401)475)568-117(110)43-538-624(480,481)597-111-30-151(402-37-95(4)242(451)391-303(402)476)569-118(111)45-540-632(496,497)610-210-137(588-275(188(210)441)417-85-349-166-232(417)368-290(323)382-253(166)462)63-560-648(528,529)619-213-139(590-278(191(213)444)420-88-352-169-235(420)371-293(326)385-256(169)465)65-557-643(518,519)614-202-131(579-267(180(202)433)409-77-341-158-220(315)333-73-337-224(158)409)57-553-638(508,509)605-199-126(577-263(176(199)429)398-24-20-147(311)360-300(398)473)56-551-641(514,515)618-211-140(591-276(189(211)442)418-86-350-167-233(418)369-291(324)383-254(167)463)67-562-649(530,531)623-216-143(594-281(194(216)447)423-91-355-172-238(423)374-296(329)388-259(172)468)69-563-650(532,533)621-212-138(589-277(190(212)443)419-87-351-168-234(419)370-292(325)384-255(168)464)64-556-642(516,517)612-200-127(578-265(178(200)431)407-75-339-156-218(313)331-71-335-222(156)407)50-545-627(486,487)600-113-32-153(404-39-97(6)244(453)393-305(404)478)571-120(113)47-542-635(502,503)611-209-136(587-274(187(209)440)416-84-348-165-231(416)367-289(322)381-252(165)461)61-558-645(522,523)616-205-130(583-270(183(205)436)412-80-344-161-227(412)363-285(318)377-248(161)457)53-548-629(490,491)601-114-33-154(405-40-98(7)245(454)394-306(405)479)572-121(114)48-543-634(500,501)609-208-134(585-273(186(208)439)415-83-347-164-230(415)366-288(321)380-251(164)460)60-555-639(510,511)606-198-125(576-262(175(198)428)397-23-19-146(310)359-299(397)472)55-549-637(506,507)604-196-123(574-260(173(196)426)395-21-17-144(308)357-297(395)470)49-544-626(484,485)599-112-31-152(403-38-96(5)243(452)392-304(403)477)570-119(112)46-541-633(498,499)608-206-133(584-271(184(206)437)413-81-345-162-228(413)364-286(319)378-249(162)458)59-552-636(504,505)602-195-122(573-264(177(195)430)406-74-338-155-217(312)330-70-334-221(155)406)41-536-101-14-16-105-108(26-101)565-107-25-100(424)13-15-104(107)307(105)103-12-10-9-11-102(103)282(469)595-307/h9-26,34-40,70-91,106,109-143,148-154,173-216,260-281,424-447H,8,27-33,41-69H2,1-7H3,(H,356,448)(H,480,481)(H,482,483)(H,484,485)(H,486,487)(H,488,489)(H,490,491)(H,492,493)(H,494,495)(H,496,497)(H,498,499)(H,500,501)(H,502,503)(H,504,505)(H,506,507)(H,508,509)(H,510,511)(H,512,513)(H,514,515)(H,516,517)(H,518,519)(H,520,521)(H,522,523)(H,524,525)(H,526,527)(H,528,529)(H,530,531)(H,532,533)(H,534,535)(H2,308,357,470)(H2,309,358,471)(H2,310,359,472)(H2,311,360,473)(H2,312,330,334)(H2,313,331,335)(H2,314,332,336)(H2,315,333,337)(H,389,449,474)(H,390,450,475)(H,391,451,476)(H,392,452,477)(H,393,453,478)(H,394,454,479)(H3,316,361,375,455)(H3,317,362,376,456)(H3,318,363,377,457)(H3,319,364,378,458)(H3,320,365,379,459)(H3,321,366,380,460)(H3,322,367,381,461)(H3,323,368,382,462)(H3,324,369,383,463)(H3,325,370,384,464)(H3,326,371,385,465)(H3,327,372,386,466)(H3,328,373,387,467)(H3,329,374,388,468)/t106-,109-,110-,111-,112-,113-,114-,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,148+,149+,150+,151+,152+,153+,154+,173+,174+,175+,176+,177+,178+,179+,180+,181+,182+,183+,184+,185+,186+,187+,188+,189+,190+,191+,192+,193+,194+,195+,196+,197+,198+,199+,200+,201+,202+,203+,204+,205+,206+,207+,208+,209+,210+,211+,212+,213+,214+,215+,216+,260+,261+,262+,263+,264+,265+,266+,267+,268+,269+,270+,271+,272+,273+,274+,275+,276+,277+,278+,279+,280+,281+,307?/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| UniChem
| Article
PubMed
| n/a | n/a | n/a | 0.25 | n/a | n/a | n/a | n/a | n/a |
Gunma University
Curated by ChEMBL
| Assay Description
Binding affinity to human thrombin after 30 mins by non-equilibrium capillary electrophoresis |
Bioorg Med Chem Lett 20: 1626-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.028
BindingDB Entry DOI: 10.7270/Q2NV9N3R |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50481925
(CHEMBL1077163)Show SMILES CC1=CN([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@]34COCO[C@H]([C@@H]3O)[C@@H](O4)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@H]7C[C@@H](O[C@@H]7COP(O)(=O)O[C@H]7C[C@@H](O[C@@H]7COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@@H]8[C@@H](COP(O)(=O)O[C@@H]9[C@@H](COP(O)(=O)O[C@@H]%10[C@@H](COP(O)(=O)O[C@@H]%11[C@@H](COP(O)(=O)O[C@@H]%12[C@@H](COP(O)(=O)O[C@@H]%13[C@@H](COP(O)(=O)O[C@@H]%14[C@@H](COP(O)(=O)O[C@H]%15C[C@@H](O[C@@H]%15COP(O)(=O)O[C@@H]%15[C@@H](COP(O)(=O)O[C@@H]%16[C@@H](COP(O)(=O)O[C@H]%17C[C@@H](O[C@@H]%17COP(O)(=O)O[C@@H]%17[C@@H](COP(O)(=O)O[C@@H]%18[C@@H](COP(O)(=O)O[C@@H]%19[C@@H](COP(O)(=O)O[C@H]%20C[C@@H](O[C@@H]%20COP(O)(=O)O[C@@H]%20[C@@H](COP(O)(=O)O[C@@H]%21[C@@H](COc%22ccc%23c(Oc%24cc(O)ccc%24C%23%23OC(=O)c%24ccccc%23%24)c%22)O[C@H]([C@@H]%21O)n%21cnc%22c(N)ncnc%21%22)O[C@H]([C@@H]%20O)n%20cnc%21c%20nc(N)[nH]c%21=O)n%20cc(C)c(=O)[nH]c%20=O)O[C@H]([C@@H]%19O)n%19ccc(N)nc%19=O)O[C@H]([C@@H]%18O)n%18ccc(N)nc%18=O)O[C@H]([C@@H]%17O)n%17cnc%18c%17nc(N)[nH]c%18=O)n%17cc(C)c(=O)[nH]c%17=O)O[C@H]([C@@H]%16O)n%16cnc%17c%16nc(N)[nH]c%17=O)O[C@H]([C@@H]%15O)n%15cnc%16c%15nc(N)[nH]c%16=O)n%15cc(C)c(=O)[nH]c%15=O)O[C@H]([C@@H]%14O)n%14cnc%15c(N)ncnc%14%15)O[C@H]([C@@H]%13O)n%13cnc%14c%13nc(N)[nH]c%14=O)O[C@H]([C@@H]%12O)n%12cnc%13c%12nc(N)[nH]c%13=O)O[C@H]([C@@H]%11O)n%11cnc%12c%11nc(N)[nH]c%12=O)O[C@H]([C@@H]%10O)n%10ccc(N)nc%10=O)O[C@H]([C@@H]9O)n9cnc%10c(N)ncnc9%10)O[C@H]([C@@H]8O)n8cnc9c8nc(N)[nH]c9=O)O[C@H]([C@@H]7O)n7cnc8c7nc(N)[nH]c8=O)n7cc(C)c(=O)[nH]c7=O)n7cc(C)c(=O)[nH]c7=O)O[C@H]([C@@H]6O)n6cnc7c6nc(N)[nH]c7=O)O[C@H]([C@@H]5O)n5cnc6c5nc(N)[nH]c6=O)O[C@H]([C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)O2)C(=C)NC1=O |r,t:1| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| UniChem
| Article
PubMed
| n/a | n/a | n/a | 0.270 | n/a | n/a | n/a | n/a | n/a |
Gunma University
Curated by ChEMBL
| Assay Description
Binding affinity to human thrombin after 30 mins by non-equilibrium capillary electrophoresis |
Bioorg Med Chem Lett 20: 1626-9 (2010)
Article DOI: 10.1016/j.bmcl.2010.01.028
BindingDB Entry DOI: 10.7270/Q2NV9N3R |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50442881
(SILYBIN A)Show SMILES COc1cc(ccc1O)[C@H]1Oc2cc(ccc2O[C@@H]1CO)[C@H]1Oc2cc(O)cc(O)c2C(O)C1=O |r| Show InChI InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,22,24-30H,10H2,1H3/t20-,22?,24-,25-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a |
University of Lodz
Curated by ChEMBL
| Assay Description
Inhibition of human thrombin assessed as equilibrium dissociation constant at 50 to 1000 uM by BIAcore analysis |
Med Chem Res 23: 2324-2337 (2014)
Article DOI: 10.1007/s00044-013-0829-4
BindingDB Entry DOI: 10.7270/Q2377B7W |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50241503
(2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-1-Benzopy...)Show SMILES Oc1cc2oc(c(O)cc2c(=[OH+])c1)-c1ccc(O)c(O)c1 Show InChI InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6,16-17,19-20H/p+1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | 7.80 | n/a | n/a | n/a | n/a | n/a |
University of Lodz
Curated by ChEMBL
| Assay Description
Inhibition of human thrombin assessed as equilibrium dissociation constant at 50 to 1000 uM by BIAcore analysis |
Med Chem Res 23: 2324-2337 (2014)
Article DOI: 10.1007/s00044-013-0829-4
BindingDB Entry DOI: 10.7270/Q2377B7W |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50350701
(CHEMBL1814826)Show SMILES Cc1cn([C@H]2C[C@H](OP(N)(=O)OC[C@@H]3C[C@@H](OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H](COP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)O[C@H](CO)n4ccc(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)[C@@H](O3)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C149H201N71O81P14/c1-53-22-207(145(240)201-120(53)225)89-11-62(77(278-89)34-265-307(164,250)292-63-12-90(208-23-54(2)121(226)202-146(208)241)281-80(63)37-268-312(169,255)298-70-19-98(217-49-178-107-116(217)188-140(155)197-130(107)235)284-82(70)39-264-306(163,249)289-61-10-94(276-74(61)27-221)213-45-174-103-112(213)184-136(151)193-126(103)231)290-303(160,246)260-29-58-8-73(134(275-58)220-52-181-110-119(220)191-143(158)200-133(110)238)301-315(172,258)273-43-86-68(17-96(288-86)215-47-176-105-114(215)186-138(153)195-128(105)233)291-304(161,247)261-31-59(274-101(28-222)206-7-6-87(224)182-144(206)239)30-259-302(159,245)262-33-76-67(16-95(283-76)214-46-175-104-113(214)185-137(152)194-127(104)232)297-311(168,254)267-36-79-66(15-93(280-79)211-26-57(5)124(229)205-149(211)244)295-310(167,253)271-41-84-72(21-100(286-84)219-51-180-109-118(219)190-142(157)199-132(109)237)300-314(171,257)272-42-85-71(20-99(287-85)218-50-179-108-117(218)189-141(156)198-131(108)236)299-313(170,256)269-38-81-64(13-91(282-81)209-24-55(3)122(227)203-147(209)242)293-308(165,251)266-35-78-65(14-92(279-78)210-25-56(4)123(228)204-148(210)243)294-309(166,252)270-40-83-69(18-97(285-83)216-48-177-106-115(216)187-139(154)196-129(106)234)296-305(162,248)263-32-75-60(223)9-88(277-75)212-44-173-102-111(212)183-135(150)192-125(102)230/h6-7,22-26,44-52,58-86,88-101,134,221-223H,8-21,27-43H2,1-5H3,(H2,159,245)(H2,160,246)(H2,161,247)(H2,162,248)(H2,163,249)(H2,164,250)(H2,165,251)(H2,166,252)(H2,167,253)(H2,168,254)(H2,169,255)(H2,170,256)(H2,171,257)(H2,172,258)(H,182,224,239)(H,201,225,240)(H,202,226,241)(H,203,227,242)(H,204,228,243)(H,205,229,244)(H3,150,183,192,230)(H3,151,184,193,231)(H3,152,185,194,232)(H3,153,186,195,233)(H3,154,187,196,234)(H3,155,188,197,235)(H3,156,189,198,236)(H3,157,190,199,237)(H3,158,191,200,238)/t58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,134+,302?,303?,304?,305?,306?,307?,308?,309?,310?,311?,312?,313?,314?,315?/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
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PubMed
| n/a | n/a | n/a | 37 | n/a | n/a | n/a | n/a | n/a |
University of Southern Denmark
Curated by ChEMBL
| Assay Description
Binding affinity to thrombin at 37 degC by isothermal titration calorimetry |
Bioorg Med Chem 19: 4739-45 (2011)
Article DOI: 10.1016/j.bmc.2011.06.087
BindingDB Entry DOI: 10.7270/Q2V988G3 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM7460
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H | PDB
UniProtKB/SwissProt
antibodypedia
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| Purchase
CHEMBL
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MCE
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MMDB
PC cid
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Similars
| Article
PubMed
| n/a | n/a | n/a | 38.7 | n/a | n/a | n/a | n/a | n/a |
University of Lodz
Curated by ChEMBL
| Assay Description
Inhibition of human thrombin assessed as equilibrium dissociation constant at 50 to 1000 uM by BIAcore analysis |
Med Chem Res 23: 2324-2337 (2014)
Article DOI: 10.1007/s00044-013-0829-4
BindingDB Entry DOI: 10.7270/Q2377B7W |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50350695
(CHEMBL1814697)Show SMILES Cc1cn([C@H]2C[C@H](OP(N)(=O)OC[C@@H]3C[C@@H](OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)[C@@H](O3)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C160H215N73O82P14S/c1-57-26-219(155(252)213-129(57)236)96-13-67(82(290-96)35-275-319(173,261)304-68-14-97(220-27-58(2)130(237)214-156(220)253)292-84(68)37-277-324(178,266)310-74-21-104(228-51-187-114-123(228)198-148(164)207-138(114)245)297-89(74)41-281-318(172,260)302-66-19-102(226-49-185-112-121(226)196-146(162)205-136(112)243)289-81(66)33-272-109(235)10-8-7-9-94-110-64(47-330-94)193-154(251)194-110)303-316(170,258)273-32-63-11-79(144(287-63)233-56-192-119-128(233)203-153(169)212-143(119)250)315-329(183,271)286-46-93-78(25-108(301-93)232-55-191-118-127(232)202-152(168)211-142(118)249)314-327(181,269)280-40-87-72(18-101(295-87)224-31-62(6)134(241)218-160(224)257)308-322(176,264)283-43-90-75(22-105(298-90)229-52-188-115-124(229)199-149(165)208-139(115)246)311-325(179,267)279-39-86-71(17-100(294-86)223-30-61(5)133(240)217-159(223)256)307-323(177,265)284-44-91-77(24-107(299-91)231-54-190-117-126(231)201-151(167)210-141(117)248)313-328(182,270)285-45-92-76(23-106(300-92)230-53-189-116-125(230)200-150(166)209-140(116)247)312-326(180,268)278-38-85-69(15-98(293-85)221-28-59(3)131(238)215-157(221)254)305-320(174,262)276-36-83-70(16-99(291-83)222-29-60(4)132(239)216-158(222)255)306-321(175,263)282-42-88-73(20-103(296-88)227-50-186-113-122(227)197-147(163)206-137(113)244)309-317(171,259)274-34-80-65(234)12-95(288-80)225-48-184-111-120(225)195-145(161)204-135(111)242/h26-31,48-56,63-108,110,144,234H,7-25,32-47H2,1-6H3,(H2,170,258)(H2,171,259)(H2,172,260)(H2,173,261)(H2,174,262)(H2,175,263)(H2,176,264)(H2,177,265)(H2,178,266)(H2,179,267)(H2,180,268)(H2,181,269)(H2,182,270)(H2,183,271)(H2,193,194,251)(H,213,236,252)(H,214,237,253)(H,215,238,254)(H,216,239,255)(H,217,240,256)(H,218,241,257)(H3,161,195,204,242)(H3,162,196,205,243)(H3,163,197,206,244)(H3,164,198,207,245)(H3,165,199,208,246)(H3,166,200,209,247)(H3,167,201,210,248)(H3,168,202,211,249)(H3,169,203,212,250)/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94-,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,110-,144+,316?,317?,318?,319?,320?,321?,322?,323?,324?,325?,326?,327?,328?,329?/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 47.6 | n/a | n/a | n/a | n/a | n/a |
University of Southern Denmark
Curated by ChEMBL
| Assay Description
Binding affinity to thrombin at 37 degC by isothermal titration calorimetry |
Bioorg Med Chem 19: 4739-45 (2011)
Article DOI: 10.1016/j.bmc.2011.06.087
BindingDB Entry DOI: 10.7270/Q2V988G3 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50350697
(CHEMBL1814820)Show SMILES Cc1cc(=O)[nH]c(=O)n1[C@H]1C[C@H](OP(N)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(N)(=O)OC[C@@H]2C[C@@H](OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H](COP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)O[C@H](CN3CCNCC3)n3ccc(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](O2)n2cnc3c2nc(N)[nH]c3=O)n2cc(C)c(=O)[nH]c2=O)[C@@H](COP(N)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(N)(=O)O[C@H]2C[C@@H](O[C@@H]2COC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)O1 |r| Show InChI InChI=1S/C163H223N75O82P14S/c1-62-31-225(159(258)219-134(62)243)101-19-72(87(297-101)42-286-333(185,275)319-82-30-112(238-66(5)16-99(241)199-163(238)262)307-96(82)51-291-332(184,274)318-81-29-111(236-60-195-123-132(236)208-155(171)217-145(123)254)303-92(81)46-287-325(177,267)308-71-23-105(230-54-189-117-126(230)202-149(165)211-139(117)248)296-85(71)39-277-114(242)9-7-6-8-97-115-69(52-335-97)197-157(256)200-115)309-322(174,264)279-36-67-17-83(147(294-67)237-61-196-124-133(237)209-156(172)218-146(124)255)320-334(186,276)292-50-95-77(25-107(306-95)232-56-191-119-128(232)204-151(167)213-141(119)250)310-323(175,265)280-38-68(293-113(35-223-14-11-187-12-15-223)224-13-10-98(240)198-158(224)257)37-278-321(173,263)281-41-86-76(24-106(301-86)231-55-190-118-127(231)203-150(166)212-140(118)249)315-329(181,271)284-44-89-75(22-104(299-89)228-34-65(4)137(246)222-162(228)261)313-328(180,270)289-48-93-80(28-110(304-93)235-59-194-122-131(235)207-154(170)216-144(122)253)317-331(183,273)290-49-94-79(27-109(305-94)234-58-193-121-130(234)206-153(169)215-143(121)252)316-330(182,272)285-45-90-73(20-102(300-90)226-32-63(2)135(244)220-160(226)259)311-326(178,268)283-43-88-74(21-103(298-88)227-33-64(3)136(245)221-161(227)260)312-327(179,269)288-47-91-78(26-108(302-91)233-57-192-120-129(233)205-152(168)214-142(120)251)314-324(176,266)282-40-84-70(239)18-100(295-84)229-53-188-116-125(229)201-148(164)210-138(116)247/h10,13,16,31-34,53-61,67-97,100-113,115,147,187,239H,6-9,11-12,14-15,17-30,35-52H2,1-5H3,(H2,173,263)(H2,174,264)(H2,175,265)(H2,176,266)(H2,177,267)(H2,178,268)(H2,179,269)(H2,180,270)(H2,181,271)(H2,182,272)(H2,183,273)(H2,184,274)(H2,185,275)(H2,186,276)(H2,197,200,256)(H,198,240,257)(H,199,241,262)(H,219,243,258)(H,220,244,259)(H,221,245,260)(H,222,246,261)(H3,164,201,210,247)(H3,165,202,211,248)(H3,166,203,212,249)(H3,167,204,213,250)(H3,168,205,214,251)(H3,169,206,215,252)(H3,170,207,216,253)(H3,171,208,217,254)(H3,172,209,218,255)/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97-,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,115-,147+,321?,322?,323?,324?,325?,326?,327?,328?,329?,330?,331?,332?,333?,334?/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 52.6 | n/a | n/a | n/a | n/a | n/a |
University of Southern Denmark
Curated by ChEMBL
| Assay Description
Binding affinity to thrombin at 37 degC by isothermal titration calorimetry |
Bioorg Med Chem 19: 4739-45 (2011)
Article DOI: 10.1016/j.bmc.2011.06.087
BindingDB Entry DOI: 10.7270/Q2V988G3 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50511169
(CHEMBL4551377)Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(N)nc(N)c1 |r| Show InChI InChI=1S/C20H26N6O2.2C2HF3O2/c21-15(9-13-5-2-1-3-6-13)20(28)26-8-4-7-16(26)19(27)24-12-14-10-17(22)25-18(23)11-14;2*3-2(4,5)1(6)7/h1-3,5-6,10-11,15-16H,4,7-9,12,21H2,(H,24,27)(H4,22,23,25);2*(H,6,7)/t15-,16+;;/m1../s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a |
Philipps-University Marburg
Curated by ChEMBL
| Assay Description
Binding affinity to human alpha-thrombin in phosphate/HEPES/Tricine/Tris buffer by ITC method |
J Med Chem 63: 3274-3289 (2020)
Article DOI: 10.1021/acs.jmedchem.9b02061
BindingDB Entry DOI: 10.7270/Q2WM1HRB |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50307871
((S)-1-((R)-2-aminobutanoyl)-N-(4-carbamimidoylbenz...)Show SMILES CC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N |r| Show InChI InChI=1S/C17H25N5O2/c1-2-13(18)17(24)22-9-3-4-14(22)16(23)21-10-11-5-7-12(8-6-11)15(19)20/h5-8,13-14H,2-4,9-10,18H2,1H3,(H3,19,20)(H,21,23)/t13-,14+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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DrugBank
PC cid
PC sid
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UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | n/a | 110 | n/a | n/a | n/a | n/a | n/a |
Philipps-University Marburg
Curated by ChEMBL
| Assay Description
Binding affinity to thrombin (unknown origin) by direct isothermal titration colorimetry |
J Med Chem 58: 6960-71 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00812
BindingDB Entry DOI: 10.7270/Q26M38M6 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Prothrombin
(Homo sapiens (Human)) | BDBM50115492
(CHEMBL3608989)Show SMILES NC(=N)c1ccc(CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)cc1 |r| Show InChI InChI=1S/C26H29N5O4S/c27-25(28)22-13-11-20(12-14-22)16-29-24(32)17-30-26(33)23(15-19-7-3-1-4-8-19)31-36(34,35)18-21-9-5-2-6-10-21/h1-14,23,31H,15-18H2,(H3,27,28)(H,29,32)(H,30,33)/t23-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 160 | n/a | n/a | n/a | n/a | n/a |
Philipps-University Marburg
Curated by ChEMBL
| Assay Description
Binding affinity to thrombin (unknown origin) by direct isothermal titration colorimetry |
J Med Chem 58: 6960-71 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00812
BindingDB Entry DOI: 10.7270/Q26M38M6 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50392032
(CHEMBL2152432)Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NCCc2ccccc2)cc1 |r| Show InChI InChI=1S/C30H35N5O2/c31-28(32)25-15-13-24(14-16-25)21-34-29(36)27-12-7-19-35(27)30(37)26(20-23-10-5-2-6-11-23)33-18-17-22-8-3-1-4-9-22/h1-6,8-11,13-16,26-27,33H,7,12,17-21H2,(H3,31,32)(H,34,36)/t26-,27-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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| CHEMBL
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UniChem
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| Article
PubMed
| n/a | n/a | n/a | 232 | n/a | n/a | n/a | n/a | n/a |
Philipps University Marburg
Curated by ChEMBL
| Assay Description
Inhibition of human thrombin by isothermal titration calorimetry |
J Med Chem 55: 6094-110 (2012)
Article DOI: 10.1021/jm300337q
BindingDB Entry DOI: 10.7270/Q2930V7X |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50392033
(CHEMBL2152433)Show SMILES N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl |r| Show InChI InChI=1S/C21H23Cl2N3O2/c22-16-8-9-17(23)15(12-16)13-25-20(27)19-7-4-10-26(19)21(28)18(24)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,18-19H,4,7,10-11,13,24H2,(H,25,27)/t18-,19+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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PubMed
| n/a | n/a | n/a | 255 | n/a | n/a | n/a | n/a | n/a |
Philipps University Marburg
Curated by ChEMBL
| Assay Description
Inhibition of human thrombin by isothermal titration calorimetry |
J Med Chem 55: 6094-110 (2012)
Article DOI: 10.1021/jm300337q
BindingDB Entry DOI: 10.7270/Q2930V7X |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM29379
(proline scaffold, 28)Show SMILES N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cccs1 |r| Show InChI InChI=1S/C25H27N3O2S/c26-23(22(18-9-3-1-4-10-18)19-11-5-2-6-12-19)25(30)28-15-7-14-21(28)24(29)27-17-20-13-8-16-31-20/h1-6,8-13,16,21-23H,7,14-15,17,26H2,(H,27,29)/t21-,23+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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| n/a | n/a | 1.60E+3 | 270 | n/a | n/a | n/a | n/a | n/a |
University of Kalmar
| Assay Description
SPR experiments where performed with a Biacore A100 using Series S sensor chip CM5 (GE Healthcare Bio-Sciences AB, Uppsala, Sweden). The proteins wer... |
J Med Chem 52: 2708-15 (2009)
Article DOI: 10.1021/jm8011849
BindingDB Entry DOI: 10.7270/Q2H130B7 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50115491
(CHEMBL3608988)Show SMILES N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl |r| Show InChI InChI=1S/C21H23Cl2N3O2/c22-16-8-9-17(23)15(12-16)13-25-20(27)19-7-4-10-26(19)21(28)18(24)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,18-19H,4,7,10-11,13,24H2,(H,25,27)/t18-,19-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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UniChem
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PubMed
| n/a | n/a | n/a | 270 | n/a | n/a | n/a | n/a | n/a |
Philipps-University Marburg
Curated by ChEMBL
| Assay Description
Binding affinity to thrombin (unknown origin) by direct isothermal titration colorimetry |
J Med Chem 58: 6960-71 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00812
BindingDB Entry DOI: 10.7270/Q26M38M6 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50350699
(CHEMBL1814822)Show SMILES Cc1cn([C@H]2C[C@H](OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(N)(=O)OC[C@@H](COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)OC[C@@H](COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@@H]3C[C@@H](COP(N)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(N)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(N)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(N)(=O)O[C@H]4C[C@@H](O[C@@H]4COC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cc(C)c(=O)[nH]c4=O)O[C@H]3n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)O[C@H](CO)n3ccc(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)O[C@H](CO)n3ccc(=O)[nH]c3=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C158H215N73O84P14S/c1-59-26-219(155(254)213-129(59)238)96-15-69(308-324(176,266)285-46-88-76(23-104(300-88)228-55-187-116-125(228)200-148(164)209-138(116)247)311-321(173,263)280-38-80-67(234)14-95(292-80)223-50-182-111-120(223)195-143(159)204-133(111)242)82(294-96)39-278-316(168,258)273-33-64(289-107(30-232)217-11-9-93(235)192-153(217)252)35-276-319(171,261)306-74-21-102(226-53-185-114-123(226)198-146(162)207-136(114)245)299-87(74)44-287-328(180,270)314-78-25-106(230-57-189-118-127(230)202-150(166)211-140(118)249)302-90(78)47-286-325(177,267)310-72-18-99(222-29-62(4)132(241)216-158(222)257)296-85(72)42-282-326(178,268)312-73-20-101(225-52-184-113-122(225)197-145(161)206-135(113)244)298-83(73)40-279-317(169,259)274-34-65(290-108(31-233)218-12-10-94(236)193-154(218)253)36-277-320(172,262)307-75-22-103(227-54-186-115-124(227)199-147(163)208-137(115)246)303-91(75)48-288-329(181,271)315-79-13-63(291-142(79)231-58-190-119-128(231)203-151(167)212-141(119)250)32-275-318(170,260)305-70-16-97(220-27-60(2)130(239)214-156(220)255)295-84(70)41-281-323(175,265)309-71-17-98(221-28-61(3)131(240)215-157(221)256)297-86(71)43-283-327(179,269)313-77-24-105(229-56-188-117-126(229)201-149(165)210-139(117)248)301-89(77)45-284-322(174,264)304-68-19-100(224-51-183-112-121(224)196-144(160)205-134(112)243)293-81(68)37-272-109(237)8-6-5-7-92-110-66(49-330-92)191-152(251)194-110/h9-12,26-29,50-58,63-92,95-108,110,142,232-234H,5-8,13-25,30-49H2,1-4H3,(H2,168,258)(H2,169,259)(H2,170,260)(H2,171,261)(H2,172,262)(H2,173,263)(H2,174,264)(H2,175,265)(H2,176,266)(H2,177,267)(H2,178,268)(H2,179,269)(H2,180,270)(H2,181,271)(H2,191,194,251)(H,192,235,252)(H,193,236,253)(H,213,238,254)(H,214,239,255)(H,215,240,256)(H,216,241,257)(H3,159,195,204,242)(H3,160,196,205,243)(H3,161,197,206,244)(H3,162,198,207,245)(H3,163,199,208,246)(H3,164,200,209,247)(H3,165,201,210,248)(H3,166,202,211,249)(H3,167,203,212,250)/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92-,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,110-,142+,316?,317?,318?,319?,320?,321?,322?,323?,324?,325?,326?,327?,328?,329?/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| n/a | n/a | n/a | 300 | n/a | n/a | n/a | n/a | n/a |
University of Southern Denmark
Curated by ChEMBL
| Assay Description
Binding affinity to thrombin at 37 degC by isothermal titration calorimetry |
Bioorg Med Chem 19: 4739-45 (2011)
Article DOI: 10.1016/j.bmc.2011.06.087
BindingDB Entry DOI: 10.7270/Q2V988G3 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50378698
(CHEMBL1078314)Show SMILES Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@H]5C[C@@H](O[C@@H]5COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@H]6C[C@@H](O[C@@H]6COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@H]8C[C@@H](O[C@@H]8COP(O)(=O)O[C@H]8C[C@@H](O[C@@H]8COP(O)(=O)O[C@@H]8[C@@H](COP(O)(=O)O[C@@H]9[C@@H](CO)O[C@H]([C@@H]9O)n9cnc%10c9nc(N)[nH]c%10=O)O[C@H]([C@@H]8O)n8cnc9c8nc(N)[nH]c9=O)n8cc(C)c(=O)[nH]c8=O)n8cc(C)c(=O)[nH]c8=O)O[C@H]([C@@H]7O)n7cnc8c7nc(N)[nH]c8=O)O[C@H]([C@@H]6O)n6cnc7c6nc(N)[nH]c7=O)n6cc(C)c(=O)[nH]c6=O)O[C@H]([C@@H]5O)n5cnc6c5nc(N)[nH]c6=O)n5cc(C)c(=O)[nH]c5=O)O[C@H]([C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C150H187N57O103P14/c1-43-13-193(145(234)187-112(43)219)70-7-49(299-313(244,245)276-28-64-97(89(213)130(291-64)202-37-163-79-106(202)172-139(154)181-121(79)228)308-321(260,261)274-26-62-85(209)86(210)127(289-62)199-34-160-76-103(199)169-136(151)178-118(76)225)56(282-70)20-268-311(240,241)298-52-10-73(196-16-46(4)115(222)190-148(196)237)285-59(52)23-271-319(256,257)306-101-68(295-134(93(101)217)206-41-167-83-110(206)176-143(158)185-125(83)232)32-280-324(266,267)310-99-66(293-132(91(99)215)204-39-165-81-108(204)174-141(156)183-123(81)230)30-278-316(250,251)302-53-11-74(197-17-47(5)116(223)191-149(197)238)286-60(53)24-272-317(252,253)304-96-63(290-129(88(96)212)201-36-162-78-105(201)171-138(153)180-120(78)227)27-275-315(248,249)301-54-12-75(198-18-48(6)117(224)192-150(198)239)287-61(54)25-273-320(258,259)307-102-69(296-135(94(102)218)207-42-168-84-111(207)177-144(159)186-126(84)233)33-281-323(264,265)309-98-65(292-131(90(98)214)203-38-164-80-107(203)173-140(155)182-122(80)229)29-277-314(246,247)300-50-8-71(194-14-44(2)113(220)188-146(194)235)283-57(50)21-269-312(242,243)297-51-9-72(195-15-45(3)114(221)189-147(195)236)284-58(51)22-270-318(254,255)305-100-67(294-133(92(100)216)205-40-166-82-109(205)175-142(157)184-124(82)231)31-279-322(262,263)303-95-55(19-208)288-128(87(95)211)200-35-161-77-104(200)170-137(152)179-119(77)226/h13-18,34-42,49-75,85-102,127-135,208-218H,7-12,19-33H2,1-6H3,(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,187,219,234)(H,188,220,235)(H,189,221,236)(H,190,222,237)(H,191,223,238)(H,192,224,239)(H3,151,169,178,225)(H3,152,170,179,226)(H3,153,171,180,227)(H3,154,172,181,228)(H3,155,173,182,229)(H3,156,174,183,230)(H3,157,175,184,231)(H3,158,176,185,232)(H3,159,177,186,233)/t49-,50-,51-,52-,53-,54-,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,127+,128+,129+,130+,131+,132+,133+,134+,135+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 320 | n/a | n/a | n/a | n/a | n/a |
University of Science and Technology of China
Curated by ChEMBL
| Assay Description
Binding affinity to thrombin by surface plasmon resonance assay |
Bioorg Med Chem Lett 19: 5368-71 (2009)
Article DOI: 10.1016/j.bmcl.2009.07.128
BindingDB Entry DOI: 10.7270/Q2S183F6 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50378698
(CHEMBL1078314)Show SMILES Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@H]5C[C@@H](O[C@@H]5COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@H]6C[C@@H](O[C@@H]6COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@H]8C[C@@H](O[C@@H]8COP(O)(=O)O[C@H]8C[C@@H](O[C@@H]8COP(O)(=O)O[C@@H]8[C@@H](COP(O)(=O)O[C@@H]9[C@@H](CO)O[C@H]([C@@H]9O)n9cnc%10c9nc(N)[nH]c%10=O)O[C@H]([C@@H]8O)n8cnc9c8nc(N)[nH]c9=O)n8cc(C)c(=O)[nH]c8=O)n8cc(C)c(=O)[nH]c8=O)O[C@H]([C@@H]7O)n7cnc8c7nc(N)[nH]c8=O)O[C@H]([C@@H]6O)n6cnc7c6nc(N)[nH]c7=O)n6cc(C)c(=O)[nH]c6=O)O[C@H]([C@@H]5O)n5cnc6c5nc(N)[nH]c6=O)n5cc(C)c(=O)[nH]c5=O)O[C@H]([C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C150H187N57O103P14/c1-43-13-193(145(234)187-112(43)219)70-7-49(299-313(244,245)276-28-64-97(89(213)130(291-64)202-37-163-79-106(202)172-139(154)181-121(79)228)308-321(260,261)274-26-62-85(209)86(210)127(289-62)199-34-160-76-103(199)169-136(151)178-118(76)225)56(282-70)20-268-311(240,241)298-52-10-73(196-16-46(4)115(222)190-148(196)237)285-59(52)23-271-319(256,257)306-101-68(295-134(93(101)217)206-41-167-83-110(206)176-143(158)185-125(83)232)32-280-324(266,267)310-99-66(293-132(91(99)215)204-39-165-81-108(204)174-141(156)183-123(81)230)30-278-316(250,251)302-53-11-74(197-17-47(5)116(223)191-149(197)238)286-60(53)24-272-317(252,253)304-96-63(290-129(88(96)212)201-36-162-78-105(201)171-138(153)180-120(78)227)27-275-315(248,249)301-54-12-75(198-18-48(6)117(224)192-150(198)239)287-61(54)25-273-320(258,259)307-102-69(296-135(94(102)218)207-42-168-84-111(207)177-144(159)186-126(84)233)33-281-323(264,265)309-98-65(292-131(90(98)214)203-38-164-80-107(203)173-140(155)182-122(80)229)29-277-314(246,247)300-50-8-71(194-14-44(2)113(220)188-146(194)235)283-57(50)21-269-312(242,243)297-51-9-72(195-15-45(3)114(221)189-147(195)236)284-58(51)22-270-318(254,255)305-100-67(294-133(92(100)216)205-40-166-82-109(205)175-142(157)184-124(82)231)31-279-322(262,263)303-95-55(19-208)288-128(87(95)211)200-35-161-77-104(200)170-137(152)179-119(77)226/h13-18,34-42,49-75,85-102,127-135,208-218H,7-12,19-33H2,1-6H3,(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,187,219,234)(H,188,220,235)(H,189,221,236)(H,190,222,237)(H,191,223,238)(H,192,224,239)(H3,151,169,178,225)(H3,152,170,179,226)(H3,153,171,180,227)(H3,154,172,181,228)(H3,155,173,182,229)(H3,156,174,183,230)(H3,157,175,184,231)(H3,158,176,185,232)(H3,159,177,186,233)/t49-,50-,51-,52-,53-,54-,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,127+,128+,129+,130+,131+,132+,133+,134+,135+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 390 | n/a | n/a | n/a | n/a | n/a |
University of Science and Technology of China
Curated by ChEMBL
| Assay Description
Binding affinity to thrombin in presence of 100 mJ/cm'2 UV light by surface plasmon resonance assay |
Bioorg Med Chem Lett 19: 5368-71 (2009)
Article DOI: 10.1016/j.bmcl.2009.07.128
BindingDB Entry DOI: 10.7270/Q2S183F6 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50511166
(CHEMBL4513436)Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(N)nc1 |r| Show InChI InChI=1S/C20H25N5O2.2C2HF3O2/c21-16(11-14-5-2-1-3-6-14)20(27)25-10-4-7-17(25)19(26)24-13-15-8-9-18(22)23-12-15;2*3-2(4,5)1(6)7/h1-3,5-6,8-9,12,16-17H,4,7,10-11,13,21H2,(H2,22,23)(H,24,26);2*(H,6,7)/t16-,17+;;/m1../s1 | PDB
UniProtKB/SwissProt
antibodypedia
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UniChem
| Article
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| n/a | n/a | n/a | 400 | n/a | n/a | n/a | n/a | n/a |
Philipps-University Marburg
Curated by ChEMBL
| Assay Description
Binding affinity to human alpha-thrombin in phosphate/HEPES/Tricine/Tris buffer by ITC method |
J Med Chem 63: 3274-3289 (2020)
Article DOI: 10.1021/acs.jmedchem.9b02061
BindingDB Entry DOI: 10.7270/Q2WM1HRB |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50125842
(5-amino(imino)methylamino-2-[1-[2-amino-3-phenyl-(...)Show SMILES N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O Show InChI InChI=1S/C20H30N6O4/c21-14(12-13-6-2-1-3-7-13)18(28)26-11-5-9-16(26)17(27)25-15(19(29)30)8-4-10-24-20(22)23/h1-3,6-7,14-16H,4-5,8-12,21H2,(H,25,27)(H,29,30)(H4,22,23,24)/t14-,15-,16-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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| CHEMBL
KEGG
MMDB
PC cid
PC sid
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Similars
| Article
PubMed
| n/a | n/a | n/a | 575 | n/a | n/a | n/a | n/a | n/a |
Harvard University
Curated by ChEMBL
| Assay Description
Binding affinity against thrombin |
J Med Chem 45: 2770-80 (2002)
Article DOI: 10.1021/jm0105833
BindingDB Entry DOI: 10.7270/Q2MG7S8S |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50511167
(CHEMBL4563187)Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccnc(N)c1 |r| Show InChI InChI=1S/C20H25N5O2.2C2HF3O2/c21-16(11-14-5-2-1-3-6-14)20(27)25-10-4-7-17(25)19(26)24-13-15-8-9-23-18(22)12-15;2*3-2(4,5)1(6)7/h1-3,5-6,8-9,12,16-17H,4,7,10-11,13,21H2,(H2,22,23)(H,24,26);2*(H,6,7)/t16-,17+;;/m1../s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 916 | n/a | n/a | n/a | n/a | n/a |
Philipps-University Marburg
Curated by ChEMBL
| Assay Description
Binding affinity to human alpha-thrombin in phosphate/HEPES/Tricine/Tris buffer by ITC method |
J Med Chem 63: 3274-3289 (2020)
Article DOI: 10.1021/acs.jmedchem.9b02061
BindingDB Entry DOI: 10.7270/Q2WM1HRB |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50350698
(CHEMBL1814696)Show SMILES Cc1cc(=O)[nH]c(=O)n1[C@H]1C[C@H](OP(N)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(N)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(N)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(N)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(N)(=O)OC[C@H](COP(N)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(N)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(N)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cc(C)c(=O)[nH]c2=O)O[C@H](CN2CCNCC2)n2ccc(=O)[nH]c2=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cc(C)c(=O)[nH]c2=O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](COP(N)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(N)(=O)O[C@@H]2C[C@@H](COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O[C@H]2n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)O1 |r| Show InChI InChI=1S/C163H223N75O82P14S/c1-62-31-225(159(258)219-134(62)243)101-19-72(311-327(179,269)287-47-91-77(25-107(302-91)232-56-191-119-128(232)204-151(167)213-141(119)250)314-324(176,266)282-40-84-70(239)18-100(295-84)229-53-188-116-125(229)201-148(164)210-138(116)247)86(297-101)41-281-321(173,263)278-37-68(293-113(35-223-14-11-187-12-15-223)224-13-10-98(240)198-158(224)257)38-280-323(175,265)310-76-24-106(231-55-190-118-127(231)203-150(166)212-140(118)249)301-90(76)45-289-331(183,273)317-79-27-109(234-58-193-121-130(234)206-153(169)215-143(121)252)304-93(79)48-288-328(180,270)313-75-22-104(228-34-65(4)137(246)222-162(228)261)300-89(75)44-285-330(182,272)316-80-28-110(235-59-194-122-131(235)207-154(170)216-144(122)253)305-94(80)49-290-333(185,275)319-82-30-112(238-66(5)16-99(241)199-163(238)262)307-96(82)51-291-332(184,274)318-81-29-111(236-60-195-123-132(236)208-155(171)217-145(123)254)306-95(81)50-292-334(186,276)320-83-17-67(294-147(83)237-61-196-124-133(237)209-156(172)218-146(124)255)36-279-322(174,264)309-73-20-102(226-32-63(2)135(244)220-160(226)259)298-87(73)42-283-326(178,268)312-74-21-103(227-33-64(3)136(245)221-161(227)260)299-88(74)43-284-329(181,271)315-78-26-108(233-57-192-120-129(233)205-152(168)214-142(120)251)303-92(78)46-286-325(177,267)308-71-23-105(230-54-189-117-126(230)202-149(165)211-139(117)248)296-85(71)39-277-114(242)9-7-6-8-97-115-69(52-335-97)197-157(256)200-115/h10,13,16,31-34,53-61,67-97,100-113,115,147,187,239H,6-9,11-12,14-15,17-30,35-52H2,1-5H3,(H2,173,263)(H2,174,264)(H2,175,265)(H2,176,266)(H2,177,267)(H2,178,268)(H2,179,269)(H2,180,270)(H2,181,271)(H2,182,272)(H2,183,273)(H2,184,274)(H2,185,275)(H2,186,276)(H2,197,200,256)(H,198,240,257)(H,199,241,262)(H,219,243,258)(H,220,244,259)(H,221,245,260)(H,222,246,261)(H3,164,201,210,247)(H3,165,202,211,248)(H3,166,203,212,249)(H3,167,204,213,250)(H3,168,205,214,251)(H3,169,206,215,252)(H3,170,207,216,253)(H3,171,208,217,254)(H3,172,209,218,255)/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97-,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,115-,147+,321?,322?,323?,324?,325?,326?,327?,328?,329?,330?,331?,332?,333?,334?/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a |
University of Southern Denmark
Curated by ChEMBL
| Assay Description
Binding affinity to thrombin at 37 degC by isothermal titration calorimetry |
Bioorg Med Chem 19: 4739-45 (2011)
Article DOI: 10.1016/j.bmc.2011.06.087
BindingDB Entry DOI: 10.7270/Q2V988G3 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50455289
(CHEMBL4212514)Show SMILES [Na;v0+].[#6]-[#6]-[#8]-[#6](=O)-c1c(-[#6])oc2cc(-[#8]-[#6]-c3ccccc3)c(-[#8]-[#6]-c3oc4cc(-[#8]-[#6]-[#6]-5-[#6]-[#6]-[#6]-[#6]-[#6]-5)c(-[#8]S([#8-])(=O)=O)cc4c3-[#6](=O)-[#8]-[#6]-[#6])cc12 Show InChI InChI=1S/C38H40O13S/c1-4-44-37(39)35-23(3)49-28-18-31(46-20-24-12-8-6-9-13-24)30(16-26(28)35)48-22-34-36(38(40)45-5-2)27-17-33(51-52(41,42)43)32(19-29(27)50-34)47-21-25-14-10-7-11-15-25/h6,8-9,12-13,16-19,25H,4-5,7,10-11,14-15,20-22H2,1-3H3,(H,41,42,43)/p-1 | PDB
UniProtKB/SwissProt
antibodypedia
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| PC cid
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| n/a | n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a |
Virginia Commonwealth University
Curated by ChEMBL
| Assay Description
Binding affinity to human fluorescence labelled FPRCK-alpha thrombin by fluorimetric method |
Bioorg Med Chem Lett 28: 1101-1105 (2018)
Article DOI: 10.1016/j.bmcl.2018.01.069
BindingDB Entry DOI: 10.7270/Q2SF2ZRF |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM29383
(proline scaffold, 32)Show SMILES N[C@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cccs1 |r| Show InChI InChI=1S/C18H27N3O2S/c19-16(13-6-2-1-3-7-13)18(23)21-10-4-9-15(21)17(22)20-12-14-8-5-11-24-14/h5,8,11,13,15-16H,1-4,6-7,9-10,12,19H2,(H,20,22)/t15-,16+/m0/s1 | PDB
UniProtKB/SwissProt
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| PC cid
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| Article
PubMed
| n/a | n/a | 4.20E+3 | 1.10E+3 | n/a | n/a | n/a | n/a | n/a |
University of Kalmar
| Assay Description
SPR experiments where performed with a Biacore A100 using Series S sensor chip CM5 (GE Healthcare Bio-Sciences AB, Uppsala, Sweden). The proteins wer... |
J Med Chem 52: 2708-15 (2009)
Article DOI: 10.1021/jm8011849
BindingDB Entry DOI: 10.7270/Q2H130B7 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50350700
(CHEMBL1814823)Show SMILES Cc1cn([C@H]2C[C@H](OP(N)(=O)OC[C@@H]3C[C@@H](OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H](COP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)O[C@H](CO)n4ccc(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)[C@@H](O3)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(N)(=O)OC[C@@H](COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)O[C@H](CO)n3ccc(=O)[nH]c3=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C158H215N73O84P14S/c1-59-26-219(155(254)213-129(59)238)96-15-69(82(294-96)39-278-316(168,258)273-33-64(289-107(30-232)217-11-9-93(235)192-153(217)252)35-276-319(171,261)306-74-21-102(226-53-185-114-123(226)198-146(162)207-136(114)245)299-87(74)44-284-322(174,264)304-68-19-100(224-51-183-112-121(224)196-144(160)205-134(112)243)293-81(68)37-272-109(237)8-6-5-7-92-110-66(49-330-92)191-152(251)194-110)305-318(170,260)275-32-63-13-79(142(291-63)231-58-190-119-128(231)203-151(167)212-141(119)250)315-329(181,271)288-48-91-75(22-103(303-91)227-54-186-115-124(227)199-147(163)208-137(115)246)307-320(172,262)277-36-65(290-108(31-233)218-12-10-94(236)193-154(218)253)34-274-317(169,259)279-40-83-73(20-101(298-83)225-52-184-113-122(225)197-145(161)206-135(113)244)312-326(178,268)282-42-85-72(18-99(296-85)222-29-62(4)132(241)216-158(222)257)310-325(177,267)286-46-89-78(25-106(301-89)230-57-189-118-127(230)202-150(166)211-140(118)249)314-328(180,270)287-47-90-77(24-105(302-90)229-56-188-117-126(229)201-149(165)210-139(117)248)313-327(179,269)283-43-86-70(16-97(297-86)220-27-60(2)130(239)214-156(220)255)308-323(175,265)281-41-84-71(17-98(295-84)221-28-61(3)131(240)215-157(221)256)309-324(176,266)285-45-88-76(23-104(300-88)228-55-187-116-125(228)200-148(164)209-138(116)247)311-321(173,263)280-38-80-67(234)14-95(292-80)223-50-182-111-120(223)195-143(159)204-133(111)242/h9-12,26-29,50-58,63-92,95-108,110,142,232-234H,5-8,13-25,30-49H2,1-4H3,(H2,168,258)(H2,169,259)(H2,170,260)(H2,171,261)(H2,172,262)(H2,173,263)(H2,174,264)(H2,175,265)(H2,176,266)(H2,177,267)(H2,178,268)(H2,179,269)(H2,180,270)(H2,181,271)(H2,191,194,251)(H,192,235,252)(H,193,236,253)(H,213,238,254)(H,214,239,255)(H,215,240,256)(H,216,241,257)(H3,159,195,204,242)(H3,160,196,205,243)(H3,161,197,206,244)(H3,162,198,207,245)(H3,163,199,208,246)(H3,164,200,209,247)(H3,165,201,210,248)(H3,166,202,211,249)(H3,167,203,212,250)/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92-,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,110-,142+,316?,317?,318?,319?,320?,321?,322?,323?,324?,325?,326?,327?,328?,329?/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 1.30E+3 | n/a | n/a | n/a | n/a | n/a |
University of Southern Denmark
Curated by ChEMBL
| Assay Description
Binding affinity to thrombin at 37 degC by isothermal titration calorimetry |
Bioorg Med Chem 19: 4739-45 (2011)
Article DOI: 10.1016/j.bmc.2011.06.087
BindingDB Entry DOI: 10.7270/Q2V988G3 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50350702
(CHEMBL1814824)Show SMILES Cc1cc(=O)[nH]c(=O)n1[C@H]1C[C@H](OP(N)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(N)(=O)OC[C@@H]2C[C@@H](OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H](COP(N)(=O)OC[C@H](COP(N)(=O)OC[C@H](COP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)O[C@H](CO)n3ccc(=O)[nH]c3=O)O[C@H](CO)n3cnc4c3nc(N)[nH]c4=O)O[C@H](CO)n3ccc(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](O2)n2cnc3c2nc(N)[nH]c3=O)n2cc(C)c(=O)[nH]c2=O)[C@@H](COP(N)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(N)(=O)O[C@H]2C[C@@H](O[C@@H]2COC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)O1 |r| Show InChI InChI=1S/C158H217N73O85P14S/c1-60-26-219(155(255)214-130(60)240)97-16-71(84(297-97)42-285-329(180,271)315-79-25-106(231-63(4)13-95(238)194-158(231)258)305-91(79)49-289-328(179,270)314-78-24-105(228-57-188-118-127(228)202-149(165)211-139(118)249)302-88(78)45-286-323(174,265)306-70-19-100(223-52-183-113-122(223)197-144(160)206-134(113)244)296-82(70)39-273-110(239)8-6-5-7-92-111-68(50-331-92)191-152(252)195-111)307-320(171,262)279-32-64-14-80(142(294-64)230-59-190-120-129(230)204-151(167)213-141(120)251)316-330(181,272)290-48-90-75(21-102(304-90)225-54-185-115-124(225)199-146(162)208-136(115)246)308-321(172,263)280-38-67(292-108(30-233)218-12-10-94(237)193-154(218)254)37-277-318(169,260)276-36-66(293-109(31-234)229-58-189-119-128(229)203-150(166)212-140(119)250)35-275-317(168,259)274-33-65(291-107(29-232)217-11-9-93(236)192-153(217)253)34-278-319(170,261)281-41-83-74(20-101(300-83)224-53-184-114-123(224)198-145(161)207-135(114)245)312-327(178,269)288-47-89-77(23-104(303-89)227-56-187-117-126(227)201-148(164)210-138(117)248)313-326(177,268)284-44-86-72(17-98(299-86)220-27-61(2)131(241)215-156(220)256)309-324(175,266)283-43-85-73(18-99(298-85)221-28-62(3)132(242)216-157(221)257)310-325(176,267)287-46-87-76(22-103(301-87)226-55-186-116-125(226)200-147(163)209-137(116)247)311-322(173,264)282-40-81-69(235)15-96(295-81)222-51-182-112-121(222)196-143(159)205-133(112)243/h9-13,26-28,51-59,64-92,96-109,111,142,232-235H,5-8,14-25,29-50H2,1-4H3,(H2,168,259)(H2,169,260)(H2,170,261)(H2,171,262)(H2,172,263)(H2,173,264)(H2,174,265)(H2,175,266)(H2,176,267)(H2,177,268)(H2,178,269)(H2,179,270)(H2,180,271)(H2,181,272)(H2,191,195,252)(H,192,236,253)(H,193,237,254)(H,194,238,258)(H,214,240,255)(H,215,241,256)(H,216,242,257)(H3,159,196,205,243)(H3,160,197,206,244)(H3,161,198,207,245)(H3,162,199,208,246)(H3,163,200,209,247)(H3,164,201,210,248)(H3,165,202,211,249)(H3,166,203,212,250)(H3,167,204,213,251)/t64-,65+,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92-,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,111-,142+,317?,318?,319?,320?,321?,322?,323?,324?,325?,326?,327?,328?,329?,330?/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 1.50E+3 | n/a | n/a | n/a | n/a | n/a |
University of Southern Denmark
Curated by ChEMBL
| Assay Description
Binding affinity to thrombin at 37 degC by isothermal titration calorimetry |
Bioorg Med Chem 19: 4739-45 (2011)
Article DOI: 10.1016/j.bmc.2011.06.087
BindingDB Entry DOI: 10.7270/Q2V988G3 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50350696
(CHEMBL1814819)Show SMILES Cc1cn([C@H]2C[C@H](OP(N)(=O)OC[C@@H]3C[C@@H](OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)[C@@H](O3)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(N)(=O)OC[C@@H](COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)O[C@H](CN3CCNCC3)n3ccc(=O)[nH]c3=O)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C163H223N75O82P14S/c1-62-30-225(159(258)218-133(62)242)100-18-72(86(297-100)41-281-321(173,263)278-37-68(293-112(35-223-14-11-187-12-15-223)224-13-10-98(240)198-158(224)257)38-280-323(175,265)310-77-24-106(232-55-190-117-126(232)202-150(166)211-140(117)249)302-91(77)46-287-325(177,267)308-71-23-105(231-54-189-116-125(231)201-149(165)210-139(116)248)296-85(71)39-277-113(241)9-7-6-8-97-114-69(52-335-97)197-157(256)199-114)309-322(174,264)279-36-67-16-83(147(294-67)238-61-196-123-132(238)208-156(172)217-146(123)255)320-334(186,276)292-51-96-82(29-111(307-96)237-60-195-122-131(237)207-155(171)216-145(122)254)319-332(184,274)286-45-90-76(22-104(301-90)229-34-66(5)137(246)222-163(229)262)314-328(180,270)289-48-93-79(26-108(304-93)234-57-192-119-128(234)204-152(168)213-142(119)251)316-330(182,272)285-44-89-75(21-103(300-89)228-33-65(4)136(245)221-162(228)261)313-329(181,271)290-49-94-81(28-110(305-94)236-59-194-121-130(236)206-154(170)215-144(121)253)318-333(185,275)291-50-95-80(27-109(306-95)235-58-193-120-129(235)205-153(169)214-143(120)252)317-331(183,273)284-43-88-73(19-101(299-88)226-31-63(2)134(243)219-160(226)259)311-326(178,268)283-42-87-74(20-102(298-87)227-32-64(3)135(244)220-161(227)260)312-327(179,269)288-47-92-78(25-107(303-92)233-56-191-118-127(233)203-151(167)212-141(118)250)315-324(176,266)282-40-84-70(239)17-99(295-84)230-53-188-115-124(230)200-148(164)209-138(115)247/h10,13,30-34,53-61,67-97,99-112,114,147,187,239H,6-9,11-12,14-29,35-52H2,1-5H3,(H2,173,263)(H2,174,264)(H2,175,265)(H2,176,266)(H2,177,267)(H2,178,268)(H2,179,269)(H2,180,270)(H2,181,271)(H2,182,272)(H2,183,273)(H2,184,274)(H2,185,275)(H2,186,276)(H2,197,199,256)(H,198,240,257)(H,218,242,258)(H,219,243,259)(H,220,244,260)(H,221,245,261)(H,222,246,262)(H3,164,200,209,247)(H3,165,201,210,248)(H3,166,202,211,249)(H3,167,203,212,250)(H3,168,204,213,251)(H3,169,205,214,252)(H3,170,206,215,253)(H3,171,207,216,254)(H3,172,208,217,255)/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97-,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,114-,147+,321?,322?,323?,324?,325?,326?,327?,328?,329?,330?,331?,332?,333?,334?/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 1.60E+3 | n/a | n/a | n/a | n/a | n/a |
University of Southern Denmark
Curated by ChEMBL
| Assay Description
Binding affinity to thrombin at 37 degC by isothermal titration calorimetry |
Bioorg Med Chem 19: 4739-45 (2011)
Article DOI: 10.1016/j.bmc.2011.06.087
BindingDB Entry DOI: 10.7270/Q2V988G3 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM29375
(proline scaffold, 24)Show SMILES N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC[C@H]1C(=O)NCc1cccs1 |r| Show InChI InChI=1S/C19H22ClN3O2S/c20-14-7-5-13(6-8-14)11-16(21)19(25)23-9-1-4-17(23)18(24)22-12-15-3-2-10-26-15/h2-3,5-8,10,16-17H,1,4,9,11-12,21H2,(H,22,24)/t16-,17+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.30E+4 | 2.20E+3 | n/a | n/a | n/a | 7.4 | 37 |
University of Kalmar
| Assay Description
SPR experiments where performed with a Biacore A100 using Series S sensor chip CM5 (GE Healthcare Bio-Sciences AB, Uppsala, Sweden). The proteins wer... |
J Med Chem 52: 2708-15 (2009)
Article DOI: 10.1021/jm8011849
BindingDB Entry DOI: 10.7270/Q2H130B7 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50455284
(CHEMBL4210645)Show SMILES [Na;v0+].[#6]-[#6]-[#8]-[#6](=O)-c1c(-[#6])oc2cc(-[#8]-[#6]-[#6]-c3ccccc3)c(-[#8]-[#6]-c3oc4cc(-[#8]-[#6])c(-[#8]S([#8-])(=O)=O)cc4c3-[#6](=O)-[#8]-[#6]-[#6])cc12 Show InChI InChI=1S/C33H32O13S/c1-5-40-32(34)30-19(3)44-23-17-27(42-13-12-20-10-8-7-9-11-20)26(14-21(23)30)43-18-29-31(33(35)41-6-2)22-15-28(46-47(36,37)38)25(39-4)16-24(22)45-29/h7-11,14-17H,5-6,12-13,18H2,1-4H3,(H,36,37,38)/p-1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 2.80E+3 | n/a | n/a | n/a | n/a | n/a |
Virginia Commonwealth University
Curated by ChEMBL
| Assay Description
Binding affinity to wild-type thrombin (unknown origin) by intrinsic fluorescence method |
Bioorg Med Chem Lett 28: 1101-1105 (2018)
Article DOI: 10.1016/j.bmcl.2018.01.069
BindingDB Entry DOI: 10.7270/Q2SF2ZRF |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM29377
(proline scaffold, 26)Show SMILES CCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C23H29N3O2/c1-2-15-25-22(27)19-14-9-16-26(19)23(28)21(24)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-21H,2,9,14-16,24H2,1H3,(H,25,27)/t19-,21+/m0/s1 | PDB
UniProtKB/SwissProt
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| DrugBank
MMDB
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| PDB
Article
PubMed
| n/a | n/a | 1.80E+4 | 3.10E+3 | n/a | n/a | n/a | n/a | n/a |
University of Kalmar
| Assay Description
SPR experiments where performed with a Biacore A100 using Series S sensor chip CM5 (GE Healthcare Bio-Sciences AB, Uppsala, Sweden). The proteins wer... |
J Med Chem 52: 2708-15 (2009)
Article DOI: 10.1021/jm8011849
BindingDB Entry DOI: 10.7270/Q2H130B7 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Prothrombin
(Homo sapiens (Human)) | BDBM50511168
(CHEMBL4465587)Show SMILES OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccncc1 |r| Show InChI InChI=1S/C26H28N4O2.2C2HF3O2/c27-24(23(20-8-3-1-4-9-20)21-10-5-2-6-11-21)26(32)30-17-7-12-22(30)25(31)29-18-19-13-15-28-16-14-19;2*3-2(4,5)1(6)7/h1-6,8-11,13-16,22-24H,7,12,17-18,27H2,(H,29,31);2*(H,6,7)/t22-,24+;;/m0../s1 | PDB
UniProtKB/SwissProt
antibodypedia
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 3.68E+3 | n/a | n/a | n/a | n/a | n/a |
Philipps-University Marburg
Curated by ChEMBL
| Assay Description
Binding affinity to human alpha-thrombin in phosphate/HEPES/Tricine/Tris buffer by ITC method |
J Med Chem 63: 3274-3289 (2020)
Article DOI: 10.1021/acs.jmedchem.9b02061
BindingDB Entry DOI: 10.7270/Q2WM1HRB |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50455284
(CHEMBL4210645)Show SMILES [Na;v0+].[#6]-[#6]-[#8]-[#6](=O)-c1c(-[#6])oc2cc(-[#8]-[#6]-[#6]-c3ccccc3)c(-[#8]-[#6]-c3oc4cc(-[#8]-[#6])c(-[#8]S([#8-])(=O)=O)cc4c3-[#6](=O)-[#8]-[#6]-[#6])cc12 Show InChI InChI=1S/C33H32O13S/c1-5-40-32(34)30-19(3)44-23-17-27(42-13-12-20-10-8-7-9-11-20)26(14-21(23)30)43-18-29-31(33(35)41-6-2)22-15-28(46-47(36,37)38)25(39-4)16-24(22)45-29/h7-11,14-17H,5-6,12-13,18H2,1-4H3,(H,36,37,38)/p-1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 3.70E+3 | n/a | n/a | n/a | n/a | n/a |
Virginia Commonwealth University
Curated by ChEMBL
| Assay Description
Binding affinity to human fluorescence labelled FPRCK-alpha thrombin by fluorimetric method |
Bioorg Med Chem Lett 28: 1101-1105 (2018)
Article DOI: 10.1016/j.bmcl.2018.01.069
BindingDB Entry DOI: 10.7270/Q2SF2ZRF |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM29378
(proline scaffold, 27)Show SMILES COCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C23H29N3O3/c1-29-16-14-25-22(27)19-13-8-15-26(19)23(28)21(24)20(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-12,19-21H,8,13-16,24H2,1H3,(H,25,27)/t19-,21+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8.90E+4 | 6.80E+3 | n/a | n/a | n/a | n/a | n/a |
University of Kalmar
| Assay Description
SPR experiments where performed with a Biacore A100 using Series S sensor chip CM5 (GE Healthcare Bio-Sciences AB, Uppsala, Sweden). The proteins wer... |
J Med Chem 52: 2708-15 (2009)
Article DOI: 10.1021/jm8011849
BindingDB Entry DOI: 10.7270/Q2H130B7 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM29385
(proline scaffold, 34)Show SMILES N[C@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCC1CCCCC1 |r| Show InChI InChI=1S/C20H35N3O2/c21-18(16-10-5-2-6-11-16)20(25)23-13-7-12-17(23)19(24)22-14-15-8-3-1-4-9-15/h15-18H,1-14,21H2,(H,22,24)/t17-,18+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.00E+4 | 9.00E+3 | n/a | n/a | n/a | n/a | n/a |
University of Kalmar
| Assay Description
SPR experiments where performed with a Biacore A100 using Series S sensor chip CM5 (GE Healthcare Bio-Sciences AB, Uppsala, Sweden). The proteins wer... |
J Med Chem 52: 2708-15 (2009)
Article DOI: 10.1021/jm8011849
BindingDB Entry DOI: 10.7270/Q2H130B7 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM29367
(proline scaffold, 16)Show SMILES OC1(CC(=O)N2CCC[C@H]2C(=O)NCc2cccs2)c2ccccc2-c2ccccc12 |r| Show InChI InChI=1S/C25H24N2O3S/c28-23(27-13-5-12-22(27)24(29)26-16-17-7-6-14-31-17)15-25(30)20-10-3-1-8-18(20)19-9-2-4-11-21(19)25/h1-4,6-11,14,22,30H,5,12-13,15-16H2,(H,26,29)/t22-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4.90E+4 | 2.30E+4 | n/a | n/a | n/a | 7.4 | 37 |
University of Kalmar
| Assay Description
SPR experiments where performed with a Biacore A100 using Series S sensor chip CM5 (GE Healthcare Bio-Sciences AB, Uppsala, Sweden). The proteins wer... |
J Med Chem 52: 2708-15 (2009)
Article DOI: 10.1021/jm8011849
BindingDB Entry DOI: 10.7270/Q2H130B7 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM29381
(proline scaffold, 30)Show SMILES CCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1 |r| Show InChI InChI=1S/C16H29N3O2/c1-2-10-18-15(20)13-9-6-11-19(13)16(21)14(17)12-7-4-3-5-8-12/h12-14H,2-11,17H2,1H3,(H,18,20)/t13-,14+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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Similars
| Article
PubMed
| n/a | n/a | 1.20E+5 | 2.70E+4 | n/a | n/a | n/a | n/a | n/a |
University of Kalmar
| Assay Description
SPR experiments where performed with a Biacore A100 using Series S sensor chip CM5 (GE Healthcare Bio-Sciences AB, Uppsala, Sweden). The proteins wer... |
J Med Chem 52: 2708-15 (2009)
Article DOI: 10.1021/jm8011849
BindingDB Entry DOI: 10.7270/Q2H130B7 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM29359
(proline scaffold, 8)Show SMILES O=C(CC(c1ccccc1)c1ccccc1)N1CCC[C@H]1C(=O)NCc1cccs1 |r| Show InChI InChI=1S/C25H26N2O2S/c28-24(17-22(19-9-3-1-4-10-19)20-11-5-2-6-12-20)27-15-7-14-23(27)25(29)26-18-21-13-8-16-30-21/h1-6,8-13,16,22-23H,7,14-15,17-18H2,(H,26,29)/t23-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.20E+5 | 3.40E+4 | n/a | n/a | n/a | 7.4 | 37 |
University of Kalmar
| Assay Description
SPR experiments where performed with a Biacore A100 using Series S sensor chip CM5 (GE Healthcare Bio-Sciences AB, Uppsala, Sweden). The proteins wer... |
J Med Chem 52: 2708-15 (2009)
Article DOI: 10.1021/jm8011849
BindingDB Entry DOI: 10.7270/Q2H130B7 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM29386
(proline scaffold, 35)Show SMILES CNC(=O)[C@@H]1CCCN1C(=O)[C@H](NS(=O)(=O)Cc1ccccc1)C1CCCCC1 |r| Show InChI InChI=1S/C21H31N3O4S/c1-22-20(25)18-13-8-14-24(18)21(26)19(17-11-6-3-7-12-17)23-29(27,28)15-16-9-4-2-5-10-16/h2,4-5,9-10,17-19,23H,3,6-8,11-15H2,1H3,(H,22,25)/t18-,19+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.70E+5 | 3.50E+4 | n/a | n/a | n/a | n/a | n/a |
University of Kalmar
| Assay Description
SPR experiments where performed with a Biacore A100 using Series S sensor chip CM5 (GE Healthcare Bio-Sciences AB, Uppsala, Sweden). The proteins wer... |
J Med Chem 52: 2708-15 (2009)
Article DOI: 10.1021/jm8011849
BindingDB Entry DOI: 10.7270/Q2H130B7 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM29376
(proline scaffold, 25)Show SMILES CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C21H25N3O2/c1-23-20(25)17-13-8-14-24(17)21(26)19(22)18(15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-12,17-19H,8,13-14,22H2,1H3,(H,23,25)/t17-,19+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.30E+5 | 3.80E+4 | n/a | n/a | n/a | 7.4 | 37 |
University of Kalmar
| Assay Description
SPR experiments where performed with a Biacore A100 using Series S sensor chip CM5 (GE Healthcare Bio-Sciences AB, Uppsala, Sweden). The proteins wer... |
J Med Chem 52: 2708-15 (2009)
Article DOI: 10.1021/jm8011849
BindingDB Entry DOI: 10.7270/Q2H130B7 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM29373
(proline scaffold, 22)Show SMILES CCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C17H24ClN3O2/c1-2-9-20-16(22)15-4-3-10-21(15)17(23)14(19)11-12-5-7-13(18)8-6-12/h5-8,14-15H,2-4,9-11,19H2,1H3,(H,20,22)/t14-,15+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.10E+5 | 4.50E+4 | n/a | n/a | n/a | 7.4 | 37 |
University of Kalmar
| Assay Description
SPR experiments where performed with a Biacore A100 using Series S sensor chip CM5 (GE Healthcare Bio-Sciences AB, Uppsala, Sweden). The proteins wer... |
J Med Chem 52: 2708-15 (2009)
Article DOI: 10.1021/jm8011849
BindingDB Entry DOI: 10.7270/Q2H130B7 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM29384
(proline scaffold, 33)Show SMILES CC(C)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1 |r| Show InChI InChI=1S/C17H31N3O2/c1-12(2)11-19-16(21)14-9-6-10-20(14)17(22)15(18)13-7-4-3-5-8-13/h12-15H,3-11,18H2,1-2H3,(H,19,21)/t14-,15+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.30E+5 | 4.90E+4 | n/a | n/a | n/a | n/a | n/a |
University of Kalmar
| Assay Description
SPR experiments where performed with a Biacore A100 using Series S sensor chip CM5 (GE Healthcare Bio-Sciences AB, Uppsala, Sweden). The proteins wer... |
J Med Chem 52: 2708-15 (2009)
Article DOI: 10.1021/jm8011849
BindingDB Entry DOI: 10.7270/Q2H130B7 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM23416
(α-CA inhibitor, 3 | (+)-Catechin | (2R,3S)-2-...)Show SMILES O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 |r| Show InChI InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 | PDB
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MCE
KEGG
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Similars
| Article
PubMed
| n/a | n/a | n/a | 4.92E+4 | n/a | n/a | n/a | n/a | n/a |
University of Lodz
Curated by ChEMBL
| Assay Description
Inhibition of human thrombin assessed as equilibrium dissociation constant at 50 to 1000 uM by BIAcore analysis |
Med Chem Res 23: 2324-2337 (2014)
Article DOI: 10.1007/s00044-013-0829-4
BindingDB Entry DOI: 10.7270/Q2377B7W |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50092660
(4-Amino-benzamidine | 4-aminobenzamidine | CHEMBL1...)Show InChI InChI=1S/C7H9N3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H3,9,10) | PDB
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MCE
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| Article
PubMed
| n/a | n/a | n/a | 7.80E+4 | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Binding affinity to human alpha thrombin by Biocore A100 assay |
Bioorg Med Chem Lett 22: 4839-43 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.046
BindingDB Entry DOI: 10.7270/Q2QV3NKC |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50387180
(CHEMBL2047998)Show InChI InChI=1S/C12H14N4O3S/c1-2-19-10(18)6-16-8-4-3-7(17)5-9(8)20-12(16)15-11(13)14/h3-5,17H,2,6H2,1H3,(H3,13,14)/b15-12+ | PDB
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 9.50E+4 | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Binding affinity to human alpha thrombin by Biocore A100 assay |
Bioorg Med Chem Lett 22: 4839-43 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.046
BindingDB Entry DOI: 10.7270/Q2QV3NKC |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM29365
(proline scaffold, 14)Show SMILES CCCNC(=O)[C@@H]1CCCN1C(=O)CC1(O)c2ccccc2-c2ccccc12 |r| Show InChI InChI=1S/C23H26N2O3/c1-2-13-24-22(27)20-12-7-14-25(20)21(26)15-23(28)18-10-5-3-8-16(18)17-9-4-6-11-19(17)23/h3-6,8-11,20,28H,2,7,12-15H2,1H3,(H,24,27)/t20-/m0/s1 | PDB
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.80E+5 | 9.90E+4 | n/a | n/a | n/a | 7.4 | 37 |
University of Kalmar
| Assay Description
SPR experiments where performed with a Biacore A100 using Series S sensor chip CM5 (GE Healthcare Bio-Sciences AB, Uppsala, Sweden). The proteins wer... |
J Med Chem 52: 2708-15 (2009)
Article DOI: 10.1021/jm8011849
BindingDB Entry DOI: 10.7270/Q2H130B7 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50037981
(CHEMBL103102 | CHEMBL216318 | Piperidine-1-carboxa...)Show InChI InChI=1S/C6H13N3/c7-6(8)9-4-2-1-3-5-9/h1-5H2,(H3,7,8) | PDB
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MCE
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Similars
| Article
PubMed
| n/a | n/a | n/a | 1.07E+5 | n/a | n/a | n/a | n/a | n/a |
Philipps-University Marburg
Curated by ChEMBL
| Assay Description
Binding affinity to thrombin (unknown origin) by direct isothermal titration colorimetry |
J Med Chem 58: 6960-71 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00812
BindingDB Entry DOI: 10.7270/Q26M38M6 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM29382
(proline scaffold, 31)Show SMILES COCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1 |r| Show InChI InChI=1S/C16H29N3O3/c1-22-11-9-18-15(20)13-8-5-10-19(13)16(21)14(17)12-6-3-2-4-7-12/h12-14H,2-11,17H2,1H3,(H,18,20)/t13-,14+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >4.00E+5 | 1.10E+5 | n/a | n/a | n/a | n/a | n/a |
University of Kalmar
| Assay Description
SPR experiments where performed with a Biacore A100 using Series S sensor chip CM5 (GE Healthcare Bio-Sciences AB, Uppsala, Sweden). The proteins wer... |
J Med Chem 52: 2708-15 (2009)
Article DOI: 10.1021/jm8011849
BindingDB Entry DOI: 10.7270/Q2H130B7 |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM29374
(proline scaffold, 23)Show SMILES COCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccc(Cl)cc1 |r| Show InChI InChI=1S/C17H24ClN3O3/c1-24-10-8-20-16(22)15-3-2-9-21(15)17(23)14(19)11-12-4-6-13(18)7-5-12/h4-7,14-15H,2-3,8-11,19H2,1H3,(H,20,22)/t14-,15+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >4.00E+5 | 1.40E+5 | n/a | n/a | n/a | 7.4 | 37 |
University of Kalmar
| Assay Description
SPR experiments where performed with a Biacore A100 using Series S sensor chip CM5 (GE Healthcare Bio-Sciences AB, Uppsala, Sweden). The proteins wer... |
J Med Chem 52: 2708-15 (2009)
Article DOI: 10.1021/jm8011849
BindingDB Entry DOI: 10.7270/Q2H130B7 |
More data for this
Ligand-Target Pair | |
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